1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine

C74H50N4O — CID 171416950

IUPAC1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H50N4O/c1-6-24-51(25-7-1)61-44-42-57(50-71(61)77(54-30-12-4-13-31-54)55-32-14-5-15-33-55)76(56-43-45-63-62-34-16-17-37-66(62)74-73(68(63)49-56)67-38-20-23-41-72(67)79-74)59-46-58(75(52-26-8-2-9-27-52)53-28-10-3-11-29-53)47-60(48-59)78-69-39-21-18-35-64(69)65-36-19-22-40-70(65)78/h1-50H
InChIKeyWVMHKYAIEKBOFP-UHFFFAOYSA-N
MW1011.24 g/mol
LogP21.07
Rot. Bonds11

About 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine

1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine (PubChem CID 171416950) has the molecular formula C74H50N4O and a molecular weight of 1011.24 g/mol. Its IUPAC name is 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine
PubChem CID171416950
Molecular FormulaC74H50N4O
Molecular Weight1011.24 g/mol
Exact Mass1010.40
IUPAC Name1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H50N4O/c1-6-24-51(25-7-1)61-44-42-57(50-71(61)77(54-30-12-4-13-31-54)55-32-14-5-15-33-55)76(56-43-45-63-62-34-16-17-37-66(62)74-73(68(63)49-56)67-38-20-23-41-72(67)79-74)59-46-58(75(52-26-8-2-9-27-52)53-28-10-3-11-29-53)47-60(48-59)78-69-39-21-18-35-64(69)65-36-19-22-40-70(65)78/h1-50H
InChIKeyWVMHKYAIEKBOFP-UHFFFAOYSA-N
XLogP21.07
TPSA27.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.24
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine with MolForge

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Related Compounds

2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,4-N-diphenyl-4-N-[3-(N-phenylanilino)phenyl]dibenzofuran-2,4-diamine
CID 171417073
3-N-[3-[N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-(2-phenylphenyl)anilino]phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171417099
1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-3-N,3-N,4-triphenyl-1-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171416962
1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 171416978
N-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenyl-N-[3-(4-phenyldibenzofuran-1-yl)phenyl]aniline
CID 155398470
4-(4-carbazol-9-ylphenyl)-N,N-diphenyldibenzofuran-1-amine
CID 176608271
N-[4-[4-(N-dibenzofuran-2-yl-4-phenylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine
CID 171057527
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-2-phenylaniline;N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-3-phenylaniline;N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-4-phenylaniline;N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]triphenylen-2-amine
CID 159100298
3-carbazol-9-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168789400
4-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 176608145
2-N,4-N-diphenyl-9-(9-phenylcarbazol-2-yl)-2-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 129178921
4-(4-carbazol-9-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-N-phenyldibenzofuran-1-amine
CID 176608684

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine (CID 171416950) is 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine is c1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4ccccc4)cc(-n4c5ccccc5c5ccccc54)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)cc2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine?
The InChIKey is WVMHKYAIEKBOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N4O/c1-6-24-51(25-7-1)61-44-42-57(50-71(61)77(54-30-12-4-13-31-54)55-32-14-5-15-33-55)76(56-43-45-63-62-34-16-17-37-66(62)74-73(68(63)49-56)67-38-20-23-41-72(67)79-74)59-46-58(75(52-26-8-2-9-27-52)53-28-10-3-11-29-53)47-60(48-59)78-69-39-21-18-35-64(69)65-36-19-22-40-70(65)78/h1-50H.
What are the key properties of 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine?
1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine has a molecular weight of 1011.24 g/mol, XLogP of 21.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-N,3-N,4-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 171416950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).