9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole

C48H48N4 — CID 139525844

IUPAC9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole
SMILESCC(C)C1C=CC(c2c(-c3ccccc3)nc(C3=CCC(C4=CCC(N5C6=C(C=CCC6)C6C=CNCC65)C=C4)C=C3)nc2-c2ccccc2)=CC1
InChIInChI=1S/C48H48N4/c1-32(2)33-17-21-36(22-18-33)45-46(37-11-5-3-6-12-37)50-48(51-47(45)38-13-7-4-8-14-38)39-23-19-34(20-24-39)35-25-27-40(28-26-35)52-43-16-10-9-15-41(43)42-29-30-49-31-44(42)52/h3-9,11-15,17,19,21-27,29-30,32-34,40,42,44,49H,10,16,18,20,28,31H2,1-2H3
InChIKeyXZCYNAFTDWIDRY-UHFFFAOYSA-N
MW680.94 g/mol
LogP10.66
Rot. Bonds7

About 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole

9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole (PubChem CID 139525844) has the molecular formula C48H48N4 and a molecular weight of 680.94 g/mol. Its IUPAC name is 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole
PubChem CID139525844
Molecular FormulaC48H48N4
Molecular Weight680.94 g/mol
Exact Mass680.39
IUPAC Name9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole
SMILESCC(C)C1C=CC(c2c(-c3ccccc3)nc(C3=CCC(C4=CCC(N5C6=C(C=CCC6)C6C=CNCC65)C=C4)C=C3)nc2-c2ccccc2)=CC1
InChIInChI=1S/C48H48N4/c1-32(2)33-17-21-36(22-18-33)45-46(37-11-5-3-6-12-37)50-48(51-47(45)38-13-7-4-8-14-38)39-23-19-34(20-24-39)35-25-27-40(28-26-35)52-43-16-10-9-15-41(43)42-29-30-49-31-44(42)52/h3-9,11-15,17,19,21-27,29-30,32-34,40,42,44,49H,10,16,18,20,28,31H2,1-2H3
InChIKeyXZCYNAFTDWIDRY-UHFFFAOYSA-N
XLogP10.66
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile
CID 139525721
19-naphthalen-1-yl-17-(4-phenylcyclohexa-1,5-dien-1-yl)-10-oxa-1,16,18-triazanonacyclo[19.13.2.02,14.03,11.04,9.015,20.024,35.025,34.027,32]hexatriaconta-2(14),4(9),5,12,15,17,19,21(36),22,24(35),25,27,29,31,33-pentadecaene
CID 167044114
6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole
CID 169037522
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 138625926
N-[4-[4-(1,2,4a,5,6,9a-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-(4-phenylcyclohex-3-en-1-yl)aniline
CID 170020974
2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 146547871
2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-6-[3-[2-[2-[2-(2-methylphenyl)-3-propan-2-ylphenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 174316282
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 122543049
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167008068
(4-ethylcyclohexa-1,5-dien-1-yl)benzene
CID 143614396

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole?
The IUPAC name of 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole (CID 139525844) is 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole is CC(C)C1C=CC(c2c(-c3ccccc3)nc(C3=CCC(C4=CCC(N5C6=C(C=CCC6)C6C=CNCC65)C=C4)C=C3)nc2-c2ccccc2)=CC1.
What is the InChIKey of 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole?
The InChIKey is XZCYNAFTDWIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4/c1-32(2)33-17-21-36(22-18-33)45-46(37-11-5-3-6-12-37)50-48(51-47(45)38-13-7-4-8-14-38)39-23-19-34(20-24-39)35-25-27-40(28-26-35)52-43-16-10-9-15-41(43)42-29-30-49-31-44(42)52/h3-9,11-15,17,19,21-27,29-30,32-34,40,42,44,49H,10,16,18,20,28,31H2,1-2H3.
What are the key properties of 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole?
9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole has a molecular weight of 680.94 g/mol, XLogP of 10.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4,6-diphenyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-1,2,4a,7,8,9a-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 139525844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).