2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole

C53H60N4 — CID 88580632

IUPAC2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole
SMILESC/C=C(\C=C/CC)n1c2ccccc2c2ccc(C3CCC4C(C3)c3ccccc3N4C3CC=CC(C4C=C(C5CC=CCC5)N[C@@H](C5=CCCC=C5)N4)C3)cc21
InChIInChI=1S/C53H60N4/c1-3-5-22-41(4-2)56-49-26-14-12-24-43(49)45-30-28-39(34-52(45)56)38-29-31-51-46(33-38)44-25-13-15-27-50(44)57(51)42-23-16-21-40(32-42)48-35-47(36-17-8-6-9-18-36)54-53(55-48)37-19-10-7-11-20-37/h4-6,8,10,12-16,19-22,24-28,30,34-36,38,40,42,46,48,51,53-55H,3,7,9,11,17-18,23,29,31-33H2,1-2H3/b22-5-,41-4+/t36?,38?,40?,42?,46?,48?,51?,53-/m1/s1
InChIKeyMCUKQSLLHGKARW-UAHJSIMUSA-N
MW753.09 g/mol
LogP12.60
Rot. Bonds8

About 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole

2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole (PubChem CID 88580632) has the molecular formula C53H60N4 and a molecular weight of 753.09 g/mol. Its IUPAC name is 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole.

Molecular Properties

Compound Name2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole
PubChem CID88580632
Molecular FormulaC53H60N4
Molecular Weight753.09 g/mol
Exact Mass752.48
IUPAC Name2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole
SMILESC/C=C(\C=C/CC)n1c2ccccc2c2ccc(C3CCC4C(C3)c3ccccc3N4C3CC=CC(C4C=C(C5CC=CCC5)N[C@@H](C5=CCCC=C5)N4)C3)cc21
InChIInChI=1S/C53H60N4/c1-3-5-22-41(4-2)56-49-26-14-12-24-43(49)45-30-28-39(34-52(45)56)38-29-31-51-46(33-38)44-25-13-15-27-50(44)57(51)42-23-16-21-40(32-42)48-35-47(36-17-8-6-9-18-36)54-53(55-48)37-19-10-7-11-20-37/h4-6,8,10,12-16,19-22,24-28,30,34-36,38,40,42,46,48,51,53-55H,3,7,9,11,17-18,23,29,31-33H2,1-2H3/b22-5-,41-4+/t36?,38?,40?,42?,46?,48?,51?,53-/m1/s1
InChIKeyMCUKQSLLHGKARW-UAHJSIMUSA-N
XLogP12.60
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.09
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole with MolForge

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Related Compounds

9-[(2E,4Z)-6-[6-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)naphthalen-2-yl]hexa-2,4-dien-3-yl]carbazole
CID 143136479
12-(4-tert-butyl-6-cyclohexa-1,5-dien-1-yl-2-phenylcyclohex-2-en-1-yl)-3-cyclohex-3-en-1-yl-6,7,7a,7b,10,11,11a,12a-octahydro-[1]benzothiolo[3,2-a]carbazole
CID 166657451
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
CID 134390783
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
3-(9,9a-dihydro-4aH-carbazol-3-yl)-9-cyclohex-3-en-1-ylcarbazole
CID 163628284
6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole
CID 170144861
9-[5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3-diaza-5-azanidacyclohex-2-yl)cyclohexa-1,5-dien-1-yl]-3-phenyl-3,4-dihydrocarbazole
CID 145085544
(E)-[(10Z)-2-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-propylidenephenanthren-9-ylidene]methanamine
CID 144542330
9-cyclohexa-1,5-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[N-(4-cyclohexa-2,4-dien-1-ylcyclohex-2-en-1-yl)-4-(2-methylcyclohex-3-en-1-yl)anilino]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]carbazol-2-amine
CID 175611212
5-[5-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 166750479
9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
CID 166889623
N-[4-[4-(4-cyclohexa-2,4-dien-1-yl-N-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)anilino)phenyl]phenyl]-9-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-7,8-dihydrocarbazol-3-amine
CID 155149454

Frequently Asked Questions

What is the IUPAC name of 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole?
The IUPAC name of 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole (CID 88580632) is 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole.
What is the SMILES notation for 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole?
The canonical SMILES for 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole is C/C=C(\C=C/CC)n1c2ccccc2c2ccc(C3CCC4C(C3)c3ccccc3N4C3CC=CC(C4C=C(C5CC=CCC5)N[C@@H](C5=CCCC=C5)N4)C3)cc21.
What is the InChIKey of 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole?
The InChIKey is MCUKQSLLHGKARW-UAHJSIMUSA-N. The full InChI is InChI=1S/C53H60N4/c1-3-5-22-41(4-2)56-49-26-14-12-24-43(49)45-30-28-39(34-52(45)56)38-29-31-51-46(33-38)44-25-13-15-27-50(44)57(51)42-23-16-21-40(32-42)48-35-47(36-17-8-6-9-18-36)54-53(55-48)37-19-10-7-11-20-37/h4-6,8,10,12-16,19-22,24-28,30,34-36,38,40,42,46,48,51,53-55H,3,7,9,11,17-18,23,29,31-33H2,1-2H3/b22-5-,41-4+/t36?,38?,40?,42?,46?,48?,51?,53-/m1/s1.
What are the key properties of 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole?
2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole has a molecular weight of 753.09 g/mol, XLogP of 12.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[5-[(2S)-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyrimidin-4-yl]cyclohex-3-en-1-yl]-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl]-9-[(2E,4Z)-hepta-2,4-dien-3-yl]carbazole is sourced from PubChem (CID 88580632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).