6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole

C58H54N4 — CID 139525849

IUPAC6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole
SMILESC1=CCC(C2=C(C3=CCCCC3)NC(C3=CCC4C(=C3)c3cc(-c5ccc6c(c5)C5CCC=CC5N6C5C=CC=CC5)ccc3N4c3ccccc3)=NC2c2ccccc2)C=C1
InChIInChI=1S/C58H54N4/c1-6-18-39(19-7-1)55-56(40-20-8-2-9-21-40)59-58(60-57(55)41-22-10-3-11-23-41)44-32-35-54-50(38-44)49-37-43(31-34-53(49)62(54)46-26-14-5-15-27-46)42-30-33-52-48(36-42)47-28-16-17-29-51(47)61(52)45-24-12-4-13-25-45/h1-2,4-9,12-15,17-18,20-22,24,26-27,29-34,36-39,45,47,51,54,56H,3,10-11,16,19,23,25,28,35H2,(H,59,60)
InChIKeyURGULKMAOXIFDJ-UHFFFAOYSA-N
MW807.10 g/mol
LogP13.72
Rot. Bonds7

About 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole

6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole (PubChem CID 139525849) has the molecular formula C58H54N4 and a molecular weight of 807.10 g/mol. Its IUPAC name is 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole.

Molecular Properties

Compound Name6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole
PubChem CID139525849
Molecular FormulaC58H54N4
Molecular Weight807.10 g/mol
Exact Mass806.43
IUPAC Name6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole
SMILESC1=CCC(C2=C(C3=CCCCC3)NC(C3=CCC4C(=C3)c3cc(-c5ccc6c(c5)C5CCC=CC5N6C5C=CC=CC5)ccc3N4c3ccccc3)=NC2c2ccccc2)C=C1
InChIInChI=1S/C58H54N4/c1-6-18-39(19-7-1)55-56(40-20-8-2-9-21-40)59-58(60-57(55)41-22-10-3-11-23-41)44-32-35-54-50(38-44)49-37-43(31-34-53(49)62(54)46-26-14-5-15-27-46)42-30-33-52-48(36-42)47-28-16-17-29-51(47)61(52)45-24-12-4-13-25-45/h1-2,4-9,12-15,17-18,20-22,24,26-27,29-34,36-39,45,47,51,54,56H,3,10-11,16,19,23,25,28,35H2,(H,59,60)
InChIKeyURGULKMAOXIFDJ-UHFFFAOYSA-N
XLogP13.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.10
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole with MolForge

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
3-[6-[6-(3-methylcyclohexen-1-yl)-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazol-9-yl]-6,9-diphenylcarbazole
CID 146280210
3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 163822230
4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol
CID 139551377
3-(4-methylphenyl)-9-phenyl-1,9a-dihydrocarbazole
CID 144661384
9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole
CID 90941207
2-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[(1E,3Z,7E)-7-cyclohexa-2,4-dien-1-yl-4-methyl-3-phenylcycloocta-1,3,7-trien-1-yl]carbazole
CID 138613963
6-(9-cyclohexa-2,4-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-9-[4-[2-(cyclohexen-1-yl)-1-methyl-6-phenyl-2H-pyrimidin-4-yl]-8-methyl-7,8-dihydronaphthalen-1-yl]-2,3-dihydrocarbazole
CID 123456468
7,7-dimethyl-5-phenyl-2-(6,8,9-triphenyl-1,9a-dihydrocarbazol-3-yl)indeno[2,1-b]carbazole
CID 123953451
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
4b-methyl-9-phenyl-6-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-8aH-carbazole
CID 130453266
6-(9-phenyl-4b,5,6,8a-tetrahydrocarbazol-2-yl)-9-[1-(4-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 146490689

Frequently Asked Questions

What is the IUPAC name of 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole?
The IUPAC name of 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole (CID 139525849) is 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole.
What is the SMILES notation for 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole?
The canonical SMILES for 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole is C1=CCC(C2=C(C3=CCCCC3)NC(C3=CCC4C(=C3)c3cc(-c5ccc6c(c5)C5CCC=CC5N6C5C=CC=CC5)ccc3N4c3ccccc3)=NC2c2ccccc2)C=C1.
What is the InChIKey of 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole?
The InChIKey is URGULKMAOXIFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4/c1-6-18-39(19-7-1)55-56(40-20-8-2-9-21-40)59-58(60-57(55)41-22-10-3-11-23-41)44-32-35-54-50(38-44)49-37-43(31-34-53(49)62(54)46-26-14-5-15-27-46)42-30-33-52-48(36-42)47-28-16-17-29-51(47)61(52)45-24-12-4-13-25-45/h1-2,4-9,12-15,17-18,20-22,24,26-27,29-34,36-39,45,47,51,54,56H,3,10-11,16,19,23,25,28,35H2,(H,59,60).
What are the key properties of 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole?
6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole has a molecular weight of 807.10 g/mol, XLogP of 13.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-cyclohexa-2,4-dien-1-yl-4b,5,6,8a-tetrahydrocarbazol-3-yl)-3-[5-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)-4-phenyl-1,4-dihydropyrimidin-2-yl]-9-phenyl-1,9a-dihydrocarbazole is sourced from PubChem (CID 139525849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).