2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C61H37N3O — CID 134404093

IUPAC2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7c(cc54)-c4cc(-c5ccccc5)ccc4C4C(c5ccccc5-6)C74)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C61H37N3O/c1-4-14-35(15-5-1)38-24-26-39(27-25-38)58-60-59(45-22-12-13-23-51(45)65-60)63-61(62-58)64-49-31-29-41(37-18-8-3-9-19-37)33-48(49)52-50(64)34-47-46-32-40(36-16-6-2-7-17-36)28-30-44(46)55-54-43-21-11-10-20-42(43)53(52)56(47)57(54)55/h1-34,54-55,57H
InChIKeyOQYZYFUWESAZSG-UHFFFAOYSA-N
MW827.99 g/mol
LogP15.77
Rot. Bonds5

About 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134404093) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134404093
Molecular FormulaC61H37N3O
Molecular Weight827.99 g/mol
Exact Mass827.29
IUPAC Name2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7c(cc54)-c4cc(-c5ccccc5)ccc4C4C(c5ccccc5-6)C74)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C61H37N3O/c1-4-14-35(15-5-1)38-24-26-39(27-25-38)58-60-59(45-22-12-13-23-51(45)65-60)63-61(62-58)64-49-31-29-41(37-18-8-3-9-19-37)33-48(49)52-50(64)34-47-46-32-40(36-16-6-2-7-17-36)28-30-44(46)55-54-43-21-11-10-20-42(43)53(52)56(47)57(54)55/h1-34,54-55,57H
InChIKeyOQYZYFUWESAZSG-UHFFFAOYSA-N
XLogP15.77
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.99
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167138101
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 134404116
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
4-naphthalen-2-yl-2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258771
15-phenyl-13-(10-phenylbenzo[c]carbazol-7-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371134
2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134403767
4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978356
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-phenyl-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16-phenyl-9-[4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;22-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 160772208
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247

Frequently Asked Questions

What is the IUPAC name of 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 134404093) is 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7c(cc54)-c4cc(-c5ccccc5)ccc4C4C(c5ccccc5-6)C74)nc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OQYZYFUWESAZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c1-4-14-35(15-5-1)38-24-26-39(27-25-38)58-60-59(45-22-12-13-23-51(45)65-60)63-61(62-58)64-49-31-29-41(37-18-8-3-9-19-37)33-48(49)52-50(64)34-47-46-32-40(36-16-6-2-7-17-36)28-30-44(46)55-54-43-21-11-10-20-42(43)53(52)56(47)57(54)55/h1-34,54-55,57H.
What are the key properties of 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 827.99 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134404093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).