5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C57H40N4O2 — CID 163669899

IUPAC5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC1C=CC(N(c2ccccc2)c2ccc3c(c2)c(=O)c2cccc4c(=O)c5cc(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5n3c24)=CC1
InChIInChI=1S/C57H40N4O2/c1-37-24-26-41(27-25-37)58(38-14-5-2-6-15-38)43-29-32-53-49(35-43)56(62)46-21-13-22-47-55(46)61(53)54-33-30-44(36-50(54)57(47)63)59(39-16-7-3-8-17-39)42-28-31-52-48(34-42)45-20-11-12-23-51(45)60(52)40-18-9-4-10-19-40/h2-24,26-37H,25H2,1H3
InChIKeyJBPGUZYPOANOKP-UHFFFAOYSA-N
MW812.97 g/mol
LogP13.74
Rot. Bonds7

About 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 163669899) has the molecular formula C57H40N4O2 and a molecular weight of 812.97 g/mol. Its IUPAC name is 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID163669899
Molecular FormulaC57H40N4O2
Molecular Weight812.97 g/mol
Exact Mass812.32
IUPAC Name5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC1C=CC(N(c2ccccc2)c2ccc3c(c2)c(=O)c2cccc4c(=O)c5cc(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5n3c24)=CC1
InChIInChI=1S/C57H40N4O2/c1-37-24-26-41(27-25-37)58(38-14-5-2-6-15-38)43-29-32-53-49(35-43)56(62)46-21-13-22-47-55(46)61(53)54-33-30-44(36-50(54)57(47)63)59(39-16-7-3-8-17-39)42-28-31-52-48(34-42)45-20-11-12-23-51(45)60(52)40-18-9-4-10-19-40/h2-24,26-37H,25H2,1H3
InChIKeyJBPGUZYPOANOKP-UHFFFAOYSA-N
XLogP13.74
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N,9-diphenylcarbazol-3-amine
CID 163884371
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118963227
N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 163611980
3-[4-[3-[3-[3-[9-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)carbazol-3-yl]-6-phenylcarbazol-9-yl]phenyl]-5-phenylphenyl]phenyl]-N-[4-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]-N-phenylaniline
CID 129275627
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(4-triphenylsilylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 123973241
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
1-N-(5-methyl-9-phenyl-5,6-dihydrocarbazol-3-yl)-1-N,4-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 91287445
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472

Frequently Asked Questions

What is the IUPAC name of 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 163669899) is 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is CC1C=CC(N(c2ccccc2)c2ccc3c(c2)c(=O)c2cccc4c(=O)c5cc(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5n3c24)=CC1.
What is the InChIKey of 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is JBPGUZYPOANOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O2/c1-37-24-26-41(27-25-37)58(38-14-5-2-6-15-38)43-29-32-53-49(35-43)56(62)46-21-13-22-47-55(46)61(53)54-33-30-44(36-50(54)57(47)63)59(39-16-7-3-8-17-39)42-28-31-52-48(34-42)45-20-11-12-23-51(45)60(52)40-18-9-4-10-19-40/h2-24,26-37H,25H2,1H3.
What are the key properties of 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 812.97 g/mol, XLogP of 13.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 163669899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).