[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine

C56H47N5 — CID 121307314

IUPAC[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine
SMILES[H]/N=C/c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C56H47N5/c1-55(2,3)37-20-24-49-44(29-37)45-30-38(56(4,5)6)21-25-50(45)61(49)54-35(32-57)27-40(28-36(54)33-58)60-51-26-22-39(31-46(51)53-41-14-8-7-13-34(41)19-23-52(53)60)59-47-17-11-9-15-42(47)43-16-10-12-18-48(43)59/h7-33,57-58H,1-6H3/b57-32+,58-33+
InChIKeyPWVAYOSYXXILSU-YGEIARFBSA-N
MW790.03 g/mol
LogP14.72
Rot. Bonds5

About [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine

[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine (PubChem CID 121307314) has the molecular formula C56H47N5 and a molecular weight of 790.03 g/mol. Its IUPAC name is [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine.

Molecular Properties

Compound Name[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine
PubChem CID121307314
Molecular FormulaC56H47N5
Molecular Weight790.03 g/mol
Exact Mass789.38
IUPAC Name[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine
SMILES[H]/N=C/c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C56H47N5/c1-55(2,3)37-20-24-49-44(29-37)45-30-38(56(4,5)6)21-25-50(45)61(49)54-35(32-57)27-40(28-36(54)33-58)60-51-26-22-39(31-46(51)53-41-14-8-7-13-34(41)19-23-52(53)60)59-47-17-11-9-15-42(47)43-16-10-12-18-48(43)59/h7-33,57-58H,1-6H3/b57-32+,58-33+
InChIKeyPWVAYOSYXXILSU-YGEIARFBSA-N
XLogP14.72
TPSA62.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 514.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(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)-2-carbazol-9-yl-3-methanimidoylphenyl]methanimine
CID 121307476
[2-carbazol-9-yl-4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-methanimidoylphenyl]methanimine
CID 121307478
2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile
CID 161108157
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3,4-bis(benzo[c]carbazol-7-yl)-5-methanimidoylbenzonitrile
CID 121307202
4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 153462165
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
7-(4-carbazol-9-ylphenyl)benzo[c]carbazole
CID 70836917
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328756
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
10-carbazol-9-yl-7-iodobenzo[c]carbazole
CID 163563060

Frequently Asked Questions

What is the IUPAC name of [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine?
The IUPAC name of [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine (CID 121307314) is [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine.
What is the SMILES notation for [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine?
The canonical SMILES for [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine is [H]/N=C/c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)cc(/C=N/[H])c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine?
The InChIKey is PWVAYOSYXXILSU-YGEIARFBSA-N. The full InChI is InChI=1S/C56H47N5/c1-55(2,3)37-20-24-49-44(29-37)45-30-38(56(4,5)6)21-25-50(45)61(49)54-35(32-57)27-40(28-36(54)33-58)60-51-26-22-39(31-46(51)53-41-14-8-7-13-34(41)19-23-52(53)60)59-47-17-11-9-15-42(47)43-16-10-12-18-48(43)59/h7-33,57-58H,1-6H3/b57-32+,58-33+.
What are the key properties of [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine?
[5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine has a molecular weight of 790.03 g/mol, XLogP of 14.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-3-methanimidoylphenyl]methanimine is sourced from PubChem (CID 121307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).