4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene

C189H121N15 — CID 159944067

IUPAC4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6cccc7c6n(c5ccc43)-c3ccccc3N7c3ccccc3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(c6cccc7c6n5-c5ccccc5N7c5ccccc5)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c(c34)-c3ccccc3C5c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6n(-c6ccccc6)c5c34)n2)cc1
InChIInChI=1S/2C48H31N3.C47H30N4.C46H29N5/c1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-41-23-11-10-21-38(41)39-27-28-44-46(48(39)50)40-22-14-26-45-47(40)51(44)43-25-13-12-24-42(43)49(45)36-19-8-3-9-20-36;1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-40-23-11-10-21-38(40)46-43(50)27-28-44-47(46)39-22-14-26-45-48(39)51(44)42-25-13-12-24-41(42)49(45)36-19-8-3-9-20-36;1-4-15-30(16-5-1)38-29-39(31-17-6-2-7-18-31)49-47(48-38)50-40-24-12-13-25-41(40)51-45-35(23-14-26-42(45)50)36-27-28-37-43(32-19-8-3-9-20-32)33-21-10-11-22-34(33)44(37)46(36)51;1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)50-40-24-12-13-25-41(40)51-43-34(22-14-26-42(43)50)36-28-27-35-33-21-10-11-23-39(33)49(44(35)45(36)51)32-19-8-3-9-20-32/h2*1-31H;1-29,43H;1-29H
InChIKeyOBGLSOOJWJGLPJ-UHFFFAOYSA-N
MW2602.15 g/mol
LogP49.64
Rot. Bonds16

About 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene

4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene (PubChem CID 159944067) has the molecular formula C189H121N15 and a molecular weight of 2602.15 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene
PubChem CID159944067
Molecular FormulaC189H121N15
Molecular Weight2602.15 g/mol
Exact Mass2599.99
IUPAC Name4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6cccc7c6n(c5ccc43)-c3ccccc3N7c3ccccc3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(c6cccc7c6n5-c5ccccc5N7c5ccccc5)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c(c34)-c3ccccc3C5c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6n(-c6ccccc6)c5c34)n2)cc1
InChIInChI=1S/2C48H31N3.C47H30N4.C46H29N5/c1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-41-23-11-10-21-38(41)39-27-28-44-46(48(39)50)40-22-14-26-45-47(40)51(44)43-25-13-12-24-42(43)49(45)36-19-8-3-9-20-36;1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-40-23-11-10-21-38(40)46-43(50)27-28-44-47(46)39-22-14-26-45-48(39)51(44)42-25-13-12-24-41(42)49(45)36-19-8-3-9-20-36;1-4-15-30(16-5-1)38-29-39(31-17-6-2-7-18-31)49-47(48-38)50-40-24-12-13-25-41(40)51-45-35(23-14-26-42(45)50)36-27-28-37-43(32-19-8-3-9-20-32)33-21-10-11-22-34(33)44(37)46(36)51;1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)50-40-24-12-13-25-41(40)51-43-34(22-14-26-42(43)50)36-28-27-35-33-21-10-11-23-39(33)49(44(35)45(36)51)32-19-8-3-9-20-32/h2*1-31H;1-29,43H;1-29H
InChIKeyOBGLSOOJWJGLPJ-UHFFFAOYSA-N
XLogP49.64
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002602.15
LogP ≤ 549.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene with MolForge

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Related Compounds

20-(3,5-diphenylphenyl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(3,5-diphenylphenyl)-10-phenyl-1,10,20-triazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;22-(3,5-diphenylphenyl)-11-phenyl-11,15,22-triazaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,16,18,20,23,25-dodecaene;22-phenyl-10-(3-pyridin-3-ylphenyl)-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene
CID 157375859
12-phenyl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]indolo[3,2-c]carbazole
CID 134169035
4-(4-carbazol-9-ylphenyl)-20-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;10-(4-carbazol-9-ylphenyl)-20-phenyl-1,10,20-triazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;11-(4-carbazol-9-ylphenyl)-22-phenyl-11,15,22-triazaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5,7,9,12,16,18,20,23,25-dodecaene
CID 159042820
12-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]-7-phenyl-7H-indeno[1,2-a]carbazole
CID 118041112
12-(3-phenylphenyl)-5-[2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 155240321
5-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139497018
7-carbazol-9-yl-12-phenyl-5-[4-phenyl-6-(9-phenyl-9H-fluoren-4-yl)-1,3,5-triazin-2-yl]indolo[3,2-a]carbazole
CID 168729367
5-[5-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole
CID 157484056
12-phenyl-5-[4-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496953
12-(4-phenylphenyl)-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 155240814
4-phenyl-22-(9-phenylcarbazol-3-yl)-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-phenyl-22-(9-phenylcarbazol-3-yl)-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;11-phenyl-20-(9-phenylcarbazol-3-yl)-1,11,20-triazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,21,23,25-dodecaene
CID 158710008
14-(3,5-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(2,6-diphenyl-4-pyridinyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-naphthalen-2-yl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(3-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 161494155

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene?
The IUPAC name of 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene (CID 159944067) is 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene?
The canonical SMILES for 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6cccc7c6n(c5ccc43)-c3ccccc3N7c3ccccc3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(c6cccc7c6n5-c5ccccc5N7c5ccccc5)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c(c34)-c3ccccc3C5c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6n(-c6ccccc6)c5c34)n2)cc1.
What is the InChIKey of 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene?
The InChIKey is OBGLSOOJWJGLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H31N3.C47H30N4.C46H29N5/c1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-41-23-11-10-21-38(41)39-27-28-44-46(48(39)50)40-22-14-26-45-47(40)51(44)43-25-13-12-24-42(43)49(45)36-19-8-3-9-20-36;1-4-15-32(16-5-1)34-29-35(33-17-6-2-7-18-33)31-37(30-34)50-40-23-11-10-21-38(40)46-43(50)27-28-44-47(46)39-22-14-26-45-48(39)51(44)42-25-13-12-24-41(42)49(45)36-19-8-3-9-20-36;1-4-15-30(16-5-1)38-29-39(31-17-6-2-7-18-31)49-47(48-38)50-40-24-12-13-25-41(40)51-45-35(23-14-26-42(45)50)36-27-28-37-43(32-19-8-3-9-20-32)33-21-10-11-22-34(33)44(37)46(36)51;1-4-15-30(16-5-1)37-29-38(31-17-6-2-7-18-31)48-46(47-37)50-40-24-12-13-25-41(40)51-43-34(22-14-26-42(43)50)36-28-27-35-33-21-10-11-23-39(33)49(44(35)45(36)51)32-19-8-3-9-20-32/h2*1-31H;1-29,43H;1-29H.
What are the key properties of 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene?
4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene has a molecular weight of 2602.15 g/mol, XLogP of 49.64, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-22-phenyl-4,15,22-triazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;10-(3,5-diphenylphenyl)-22-phenyl-10,15,22-triazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene;20-(4,6-diphenylpyrimidin-2-yl)-4-phenyl-1,4,20-triazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene is sourced from PubChem (CID 159944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).