4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine

C59H34N4O — CID 130259170

IUPAC4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c4cc5c(c6c7ccccc7n(c3c2)c46)-c2ccccc2C5c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C59H34N4O/c1-3-15-34(16-4-1)35-27-29-40-45-33-46-52(54-43-22-10-13-25-48(43)63(57(45)54)50(40)31-35)41-20-7-8-21-42(41)53(46)56-55-44-23-11-14-26-51(44)64-59(55)61-58(60-56)36-28-30-39-38-19-9-12-24-47(38)62(49(39)32-36)37-17-5-2-6-18-37/h1-33,53H
InChIKeyNIRBRKIRSCBLBY-UHFFFAOYSA-N
MW814.95 g/mol
LogP15.12
Rot. Bonds4

About 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130259170) has the molecular formula C59H34N4O and a molecular weight of 814.95 g/mol. Its IUPAC name is 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130259170
Molecular FormulaC59H34N4O
Molecular Weight814.95 g/mol
Exact Mass814.27
IUPAC Name4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c4cc5c(c6c7ccccc7n(c3c2)c46)-c2ccccc2C5c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C59H34N4O/c1-3-15-34(16-4-1)35-27-29-40-45-33-46-52(54-43-22-10-13-25-48(43)63(57(45)54)50(40)31-35)41-20-7-8-21-42(41)53(46)56-55-44-23-11-14-26-51(44)64-59(55)61-58(60-56)36-28-30-39-38-19-9-12-24-47(38)62(49(39)32-36)37-17-5-2-6-18-37/h1-33,53H
InChIKeyNIRBRKIRSCBLBY-UHFFFAOYSA-N
XLogP15.12
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[4-dibenzofuran-1-yl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445377
2-phenyl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259217
2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258997
9-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylcarbazole
CID 174245138
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130260269
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 139342513
4-iodo-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 134403705
4-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258931
9-[3-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylcarbazole
CID 135143755
4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 138708831
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 118507595
2-[4-[7-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]phenyl]-9-phenylcarbazole
CID 165375370

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 130259170) is 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3c4cc5c(c6c7ccccc7n(c3c2)c46)-c2ccccc2C5c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is NIRBRKIRSCBLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4O/c1-3-15-34(16-4-1)35-27-29-40-45-33-46-52(54-43-22-10-13-25-48(43)63(57(45)54)50(40)31-35)41-20-7-8-21-42(41)53(46)56-55-44-23-11-14-26-51(44)64-59(55)61-58(60-56)36-28-30-39-38-19-9-12-24-47(38)62(49(39)32-36)37-17-5-2-6-18-37/h1-33,53H.
What are the key properties of 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 814.95 g/mol, XLogP of 15.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130259170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).