N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine

C51H41N3 — CID 143619851

IUPACN-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine
SMILESCC/C=C(/C=C(\N=C(/C)c1ccccc1)c1cc(-n2c3c(c4ccccc42)C=CCC=C3)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1
InChIInChI=1S/C51H41N3/c1-3-19-39(38-22-9-5-10-23-38)34-47(52-36(2)37-20-7-4-8-21-37)40-32-41(53-48-28-12-6-11-24-43(48)44-25-13-16-29-49(44)53)35-42(33-40)54-50-30-17-14-26-45(50)46-27-15-18-31-51(46)54/h4-5,7-35H,3,6H2,1-2H3/b39-19-,47-34-,52-36+
InChIKeyBQWQPPURZGWEKX-MADXFOJKSA-N
MW695.91 g/mol
LogP13.50
Rot. Bonds8

About N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine

N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine (PubChem CID 143619851) has the molecular formula C51H41N3 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine.

Molecular Properties

Compound NameN-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine
PubChem CID143619851
Molecular FormulaC51H41N3
Molecular Weight695.91 g/mol
Exact Mass695.33
IUPAC NameN-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine
SMILESCC/C=C(/C=C(\N=C(/C)c1ccccc1)c1cc(-n2c3c(c4ccccc42)C=CCC=C3)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1
InChIInChI=1S/C51H41N3/c1-3-19-39(38-22-9-5-10-23-38)34-47(52-36(2)37-20-7-4-8-21-37)40-32-41(53-48-28-12-6-11-24-43(48)44-25-13-16-29-49(44)53)35-42(33-40)54-50-30-17-14-26-45(50)46-27-15-18-31-51(46)54/h4-5,7-35H,3,6H2,1-2H3/b39-19-,47-34-,52-36+
InChIKeyBQWQPPURZGWEKX-MADXFOJKSA-N
XLogP13.50
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-2-(9-phenylcarbazol-2-yl)-8H-cyclohepta[b]indole
CID 144650193
9-[3-carbazol-9-yl-5-[(4E,6Z)-6-dibenzofuran-2-ylnona-4,6-dien-4-yl]phenyl]carbazole;prop-1-en-2-ylbenzene
CID 144649919
15,15-dimethyl-11,19-diphenyl-11,19-diazaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,26]octacosa-1(16),2(14),3,5,7,9,12,17,20(26),21,24,27-dodecaene
CID 146246041
5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
CID 163640688
10,21-dinaphthalen-1-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-1(13),2,4,6,8,11,14(20),15,18-nonaene
CID 154947539
(E)-3-carbazol-9-yl-1-phenyl-N-[(E)-1-triphenylen-2-ylbut-1-enyl]but-2-en-1-imine
CID 139356624
2-bromo-5-phenyl-8H-cyclohepta[b]indole
CID 144976450
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane
CID 143423628
N-(1-carbazol-9-ylethenyl)-1-phenylethanimine
CID 174072422
N-[1-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-4-(4-phenylphenyl)penta-1,4-dienyl]-1-(4-phenylphenyl)ethanimine
CID 123746093
N'-[(Z)-1-[3-benzo[c]carbazol-7-yl-5-(3,4-dihydrobenzo[c]carbazol-7-yl)phenyl]-3-(2-phenylphenyl)prop-1-enyl]benzenecarboximidamide
CID 166656546

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine?
The IUPAC name of N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine (CID 143619851) is N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine.
What is the SMILES notation for N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine?
The canonical SMILES for N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine is CC/C=C(/C=C(\N=C(/C)c1ccccc1)c1cc(-n2c3c(c4ccccc42)C=CCC=C3)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1.
What is the InChIKey of N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine?
The InChIKey is BQWQPPURZGWEKX-MADXFOJKSA-N. The full InChI is InChI=1S/C51H41N3/c1-3-19-39(38-22-9-5-10-23-38)34-47(52-36(2)37-20-7-4-8-21-37)40-32-41(53-48-28-12-6-11-24-43(48)44-25-13-16-29-49(44)53)35-42(33-40)54-50-30-17-14-26-45(50)46-27-15-18-31-51(46)54/h4-5,7-35H,3,6H2,1-2H3/b39-19-,47-34-,52-36+.
What are the key properties of N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine?
N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine has a molecular weight of 695.91 g/mol, XLogP of 13.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-1-[3-carbazol-9-yl-5-(8H-cyclohepta[b]indol-5-yl)phenyl]-3-phenylhexa-1,3-dienyl]-1-phenylethanimine is sourced from PubChem (CID 143619851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).