10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one

C50H29N3O — CID 166046631

IUPAC10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc3nc(-c4ccccc4)n1c32
InChIInChI=1S/C50H29N3O/c54-50-41-20-9-8-18-38(41)44-27-32(28-45-48(44)53(50)49(51-45)30-12-2-1-3-13-30)31-22-25-47-43(26-31)40-19-10-11-21-46(40)52(47)33-23-24-39-36-16-5-4-14-34(36)35-15-6-7-17-37(35)42(39)29-33/h1-29H
InChIKeyQMHUSAFQYMWTSC-UHFFFAOYSA-N
MW687.80 g/mol
LogP12.33
Rot. Bonds3

About 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one

10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one (PubChem CID 166046631) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one.

Molecular Properties

Compound Name10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one
PubChem CID166046631
Molecular FormulaC50H29N3O
Molecular Weight687.80 g/mol
Exact Mass687.23
IUPAC Name10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one
SMILESO=c1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc3nc(-c4ccccc4)n1c32
InChIInChI=1S/C50H29N3O/c54-50-41-20-9-8-18-38(41)44-27-32(28-45-48(44)53(50)49(51-45)30-12-2-1-3-13-30)31-22-25-47-43(26-31)40-19-10-11-21-46(40)52(47)33-23-24-39-36-16-5-4-14-34(36)35-15-6-7-17-37(35)42(39)29-33/h1-29H
InChIKeyQMHUSAFQYMWTSC-UHFFFAOYSA-N
XLogP12.33
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593080
10-phenyl-4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118422809
2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-4-one
CID 121247295
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 88866667
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole
CID 89423996
3-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole;3-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole;3-[9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 158366423
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 88559249
9-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]-3-phenylcarbazole
CID 148701272
10,15-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-19-one
CID 146620445
6-methyl-2-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
CID 118330173
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 164968359

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one?
The IUPAC name of 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one (CID 166046631) is 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one.
What is the SMILES notation for 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one?
The canonical SMILES for 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one is O=c1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc3nc(-c4ccccc4)n1c32.
What is the InChIKey of 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one?
The InChIKey is QMHUSAFQYMWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c54-50-41-20-9-8-18-38(41)44-27-32(28-45-48(44)53(50)49(51-45)30-12-2-1-3-13-30)31-22-25-47-43(26-31)40-19-10-11-21-46(40)52(47)33-23-24-39-36-16-5-4-14-34(36)35-15-6-7-17-37(35)42(39)29-33/h1-29H.
What are the key properties of 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one?
10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one has a molecular weight of 687.80 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-14-(9-triphenylen-2-ylcarbazol-3-yl)-9,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,10,12,14-heptaen-8-one is sourced from PubChem (CID 166046631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).