11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine

C53H42N4 — CID 144645650

IUPAC11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine
SMILESC=Cc1cc2c3ccc4ccccc4c3n(-c3ccc(C/N=C(\c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4N)cc3)c2cc1Nc1ccccc1
InChIInChI=1S/C53H42N4/c1-4-35-30-45-43-29-24-36-14-8-9-17-40(36)52(43)57(50(45)32-49(35)56-38-15-6-5-7-16-38)39-26-22-34(23-27-39)33-55-51(44-19-11-13-21-48(44)54)37-25-28-42-41-18-10-12-20-46(41)53(2,3)47(42)31-37/h4-32,56H,1,33,54H2,2-3H3/b55-51+
InChIKeyCLOVHSMQXSSODB-ZNANKMLWSA-N
MW734.95 g/mol
LogP13.25
Rot. Bonds8

About 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine

11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine (PubChem CID 144645650) has the molecular formula C53H42N4 and a molecular weight of 734.95 g/mol. Its IUPAC name is 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine.

Molecular Properties

Compound Name11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine
PubChem CID144645650
Molecular FormulaC53H42N4
Molecular Weight734.95 g/mol
Exact Mass734.34
IUPAC Name11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine
SMILESC=Cc1cc2c3ccc4ccccc4c3n(-c3ccc(C/N=C(\c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4N)cc3)c2cc1Nc1ccccc1
InChIInChI=1S/C53H42N4/c1-4-35-30-45-43-29-24-36-14-8-9-17-40(36)52(43)57(50(45)32-49(35)56-38-15-6-5-7-16-38)39-26-22-34(23-27-39)33-55-51(44-19-11-13-21-48(44)54)37-25-28-42-41-18-10-12-20-46(41)53(2,3)47(42)31-37/h4-32,56H,1,33,54H2,2-3H3/b55-51+
InChIKeyCLOVHSMQXSSODB-ZNANKMLWSA-N
XLogP13.25
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-dimethylfluoren-2-yl)-N-phenylcarbazol-3-amine;N,11-diphenylbenzo[a]carbazol-8-amine;N,9-diphenylcarbazol-3-amine;N-phenyl-11-(4-phenylphenyl)benzo[a]carbazol-8-amine
CID 159034865
N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
CID 139342105
11-[4-[3-[[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]amino]phenyl]phenyl]-N-phenylbenzo[a]carbazol-8-amine
CID 135169249
N-[amino(phenyl)methyl]-N'-[[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]methyl]benzenecarboximidamide
CID 118656973
16-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-6-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154952278
2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline
CID 118895597
2-benzyl-9-phenylcarbazole;2-[(9,9-dimethylfluoren-2-yl)methyl]-9-phenylcarbazole;N-phenyl-9-(4-phenylphenyl)carbazol-2-amine;9-phenyl-2-[(4-phenylphenyl)methyl]carbazole
CID 158340321
2-(2-aminophenyl)-N,9-diphenylcarbazol-1-amine;N-benzylmethanimine
CID 144810557
CID 134551786
CID 134551786
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-11-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]benzo[a]carbazol-9-amine
CID 171418918
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635692
3-ethenyl-7,7-dimethyl-N-[4-(1-methylcarbazol-9-yl)phenyl]benzo[c]fluoren-4-amine
CID 144644984

Frequently Asked Questions

What is the IUPAC name of 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine?
The IUPAC name of 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine (CID 144645650) is 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine.
What is the SMILES notation for 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine?
The canonical SMILES for 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine is C=Cc1cc2c3ccc4ccccc4c3n(-c3ccc(C/N=C(\c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4N)cc3)c2cc1Nc1ccccc1.
What is the InChIKey of 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine?
The InChIKey is CLOVHSMQXSSODB-ZNANKMLWSA-N. The full InChI is InChI=1S/C53H42N4/c1-4-35-30-45-43-29-24-36-14-8-9-17-40(36)52(43)57(50(45)32-49(35)56-38-15-6-5-7-16-38)39-26-22-34(23-27-39)33-55-51(44-19-11-13-21-48(44)54)37-25-28-42-41-18-10-12-20-46(41)53(2,3)47(42)31-37/h4-32,56H,1,33,54H2,2-3H3/b55-51+.
What are the key properties of 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine?
11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine has a molecular weight of 734.95 g/mol, XLogP of 13.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[[[(2-aminophenyl)-(9,9-dimethylfluoren-2-yl)methylidene]amino]methyl]phenyl]-8-ethenyl-N-phenylbenzo[a]carbazol-9-amine is sourced from PubChem (CID 144645650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).