2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole

C42H32N4O2 — CID 163659882

IUPAC2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole
SMILESC=C/C=c1\c(=C/C)c2cc(-c3ccc4c5ccccc5n([C@H]5C=CC=C(c6ccc([N+](=O)[O-])cc6)N5)c4c3)ccc2n1-c1ccccc1
InChIInChI=1S/C42H32N4O2/c1-3-11-38-33(4-2)36-26-29(21-25-40(36)44(38)31-12-6-5-7-13-31)30-20-24-35-34-14-8-9-16-39(34)45(41(35)27-30)42-17-10-15-37(43-42)28-18-22-32(23-19-28)46(47)48/h3-27,42-43H,1H2,2H3/b33-4-,38-11+/t42-/m0/s1
InChIKeyITMHVYZIUATHDU-MRJFYKPHSA-N
MW624.74 g/mol
LogP8.78
Rot. Bonds6

About 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole

2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole (PubChem CID 163659882) has the molecular formula C42H32N4O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole.

Molecular Properties

Compound Name2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole
PubChem CID163659882
Molecular FormulaC42H32N4O2
Molecular Weight624.74 g/mol
Exact Mass624.25
IUPAC Name2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole
SMILESC=C/C=c1\c(=C/C)c2cc(-c3ccc4c5ccccc5n([C@H]5C=CC=C(c6ccc([N+](=O)[O-])cc6)N5)c4c3)ccc2n1-c1ccccc1
InChIInChI=1S/C42H32N4O2/c1-3-11-38-33(4-2)36-26-29(21-25-40(36)44(38)31-12-6-5-7-13-31)30-20-24-35-34-14-8-9-16-39(34)45(41(35)27-30)42-17-10-15-37(43-42)28-18-22-32(23-19-28)46(47)48/h3-27,42-43H,1H2,2H3/b33-4-,38-11+/t42-/m0/s1
InChIKeyITMHVYZIUATHDU-MRJFYKPHSA-N
XLogP8.78
TPSA65.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

12-phenyl-11-(6-phenyl-1,2-dihydropyridin-2-yl)indolo[2,3-a]carbazole
CID 70912210
3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]-9-phenyl-6-triphenylen-2-ylcarbazole
CID 164569185
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]-9-phenyl-6-(4-phenylphenyl)carbazole
CID 142521068
9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole
CID 121276835
3-[(2E,3Z)-2,3-di(ethylidene)-1-(3-phenylphenyl)indol-5-yl]-9-(3-phenylphenyl)carbazole;ethane
CID 142521163
5-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]-11-phenylbenzo[a]carbazole;ethane
CID 164569486
2-(9-phenylcarbazol-3-yl)-9-(triazetidin-4-yl)carbazole
CID 126699826
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]-6-phenyl-9-(4-phenylphenyl)carbazole;ethane
CID 142521150
2-[9,9-bis(4-nitrophenyl)-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-9-phenylcarbazole
CID 155171626
6-[3-[3-[(2E,3Z)-2,3-di(ethylidene)-1-phenylindol-5-yl]carbazol-9-yl]-5-(2,3,4,5,6-pentahydroxyphenyl)phenyl]benzene-1,2,3,4,5-pentol
CID 153344471

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole?
The IUPAC name of 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole (CID 163659882) is 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole.
What is the SMILES notation for 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole?
The canonical SMILES for 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole is C=C/C=c1\c(=C/C)c2cc(-c3ccc4c5ccccc5n([C@H]5C=CC=C(c6ccc([N+](=O)[O-])cc6)N5)c4c3)ccc2n1-c1ccccc1.
What is the InChIKey of 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole?
The InChIKey is ITMHVYZIUATHDU-MRJFYKPHSA-N. The full InChI is InChI=1S/C42H32N4O2/c1-3-11-38-33(4-2)36-26-29(21-25-40(36)44(38)31-12-6-5-7-13-31)30-20-24-35-34-14-8-9-16-39(34)45(41(35)27-30)42-17-10-15-37(43-42)28-18-22-32(23-19-28)46(47)48/h3-27,42-43H,1H2,2H3/b33-4-,38-11+/t42-/m0/s1.
What are the key properties of 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole?
2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole has a molecular weight of 624.74 g/mol, XLogP of 8.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,3Z)-3-ethylidene-1-phenyl-2-prop-2-enylideneindol-5-yl]-9-[(2S)-6-(4-nitrophenyl)-1,2-dihydropyridin-2-yl]carbazole is sourced from PubChem (CID 163659882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).