12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C154H96N10OS — CID 165076780

IUPAC12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c4ccccc4n(-c4ccccc4)c3c21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c7c8ccccc8ccc7n(-c7ccccc7)c6c5)cc4c4c5ccccc5c5oc6c7ccccc7ccc6c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C64H38N4O.C49H34N2.C41H24N4S/c1-4-18-41(19-5-1)53-38-54(42-20-6-2-7-21-42)66-64(65-53)68-55-34-31-43(44-29-32-50-57(37-44)67(45-22-8-3-9-23-45)56-35-30-39-16-10-12-24-46(39)58(50)56)36-52(55)59-48-26-14-15-27-49(48)63-60(61(59)68)51-33-28-40-17-11-13-25-47(40)62(51)69-63;1-49(2)41-27-25-31-15-9-10-20-35(31)45(41)40-30-38(46-37-22-12-14-24-43(37)51(48(46)47(40)49)34-18-7-4-8-19-34)32-26-28-44-39(29-32)36-21-11-13-23-42(36)50(44)33-16-5-3-6-17-33;1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)34-29-19-9-10-20-30(29)35-31-21-11-12-22-33(31)46-38(35)37(34)45/h1-38H;3-30H,1-2H3;1-24H
InChIKeyULAUAYWXSGGLHP-UHFFFAOYSA-N
MW2134.60 g/mol
LogP41.02
Rot. Bonds11

About 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 165076780) has the molecular formula C154H96N10OS and a molecular weight of 2134.60 g/mol. Its IUPAC name is 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID165076780
Molecular FormulaC154H96N10OS
Molecular Weight2134.60 g/mol
Exact Mass2132.75
IUPAC Name12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c4ccccc4n(-c4ccccc4)c3c21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c7c8ccccc8ccc7n(-c7ccccc7)c6c5)cc4c4c5ccccc5c5oc6c7ccccc7ccc6c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C64H38N4O.C49H34N2.C41H24N4S/c1-4-18-41(19-5-1)53-38-54(42-20-6-2-7-21-42)66-64(65-53)68-55-34-31-43(44-29-32-50-57(37-44)67(45-22-8-3-9-23-45)56-35-30-39-16-10-12-24-46(39)58(50)56)36-52(55)59-48-26-14-15-27-49(48)63-60(61(59)68)51-33-28-40-17-11-13-25-47(40)62(51)69-63;1-49(2)41-27-25-31-15-9-10-20-35(31)45(41)40-30-38(46-37-22-12-14-24-43(37)51(48(46)47(40)49)34-18-7-4-8-19-34)32-26-28-44-39(29-32)36-21-11-13-23-42(36)50(44)33-16-5-3-6-17-33;1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)34-29-19-9-10-20-30(29)35-31-21-11-12-22-33(31)46-38(35)37(34)45/h1-38H;3-30H,1-2H3;1-24H
InChIKeyULAUAYWXSGGLHP-UHFFFAOYSA-N
XLogP41.02
TPSA102.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002134.60
LogP ≤ 541.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 165076780) is 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is CC1(C)c2ccc3ccccc3c2-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c4ccccc4n(-c4ccccc4)c3c21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c7c8ccccc8ccc7n(-c7ccccc7)c6c5)cc4c4c5ccccc5c5oc6c7ccccc7ccc6c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is ULAUAYWXSGGLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4O.C49H34N2.C41H24N4S/c1-4-18-41(19-5-1)53-38-54(42-20-6-2-7-21-42)66-64(65-53)68-55-34-31-43(44-29-32-50-57(37-44)67(45-22-8-3-9-23-45)56-35-30-39-16-10-12-24-46(39)58(50)56)36-52(55)59-48-26-14-15-27-49(48)63-60(61(59)68)51-33-28-40-17-11-13-25-47(40)62(51)69-63;1-49(2)41-27-25-31-15-9-10-20-35(31)45(41)40-30-38(46-37-22-12-14-24-43(37)51(48(46)47(40)49)34-18-7-4-8-19-34)32-26-28-44-39(29-32)36-21-11-13-23-42(36)50(44)33-16-5-3-6-17-33;1-3-14-26(15-4-1)39-42-40(27-16-5-2-6-17-27)44-41(43-39)45-36-28-18-8-7-13-25(28)23-24-32(36)34-29-19-9-10-20-30(29)35-31-21-11-12-22-33(31)46-38(35)37(34)45/h1-38H;3-30H,1-2H3;1-24H.
What are the key properties of 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2134.60 g/mol, XLogP of 41.02, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-15-phenyl-23-(9-phenylcarbazol-3-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-(4,6-diphenylpyrimidin-2-yl)-7-(7-phenylbenzo[g]carbazol-9-yl)-18-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4(9),5,7,11,13,15,19(28),20,22,24,26-tridecaene;28-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 165076780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).