9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole

C40H44N2 — CID 163946783

IUPAC9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole
SMILESCc1cc(N2C3=C(C=CCC3C)C3CCCCC32)ccc1Cc1ccc(N2c3ccccc3C3C=CCCC32)cc1C
InChIInChI=1S/C40H44N2/c1-26-11-10-15-36-35-14-6-9-18-39(35)42(40(26)36)32-22-20-30(28(3)24-32)25-29-19-21-31(23-27(29)2)41-37-16-7-4-12-33(37)34-13-5-8-17-38(34)41/h4-5,7,10,12-13,15-16,19-24,26,34-35,38-39H,6,8-9,11,14,17-18,25H2,1-3H3
InChIKeyRVUNSQFHWAWOFN-UHFFFAOYSA-N
MW552.81 g/mol
LogP10.08
Rot. Bonds4

About 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole

9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole (PubChem CID 163946783) has the molecular formula C40H44N2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole
PubChem CID163946783
Molecular FormulaC40H44N2
Molecular Weight552.81 g/mol
Exact Mass552.35
IUPAC Name9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole
SMILESCc1cc(N2C3=C(C=CCC3C)C3CCCCC32)ccc1Cc1ccc(N2c3ccccc3C3C=CCCC32)cc1C
InChIInChI=1S/C40H44N2/c1-26-11-10-15-36-35-14-6-9-18-39(35)42(40(26)36)32-22-20-30(28(3)24-32)25-29-19-21-31(23-27(29)2)41-37-16-7-4-12-33(37)34-13-5-8-17-38(34)41/h4-5,7,10,12-13,15-16,19-24,26,34-35,38-39H,6,8-9,11,14,17-18,25H2,1-3H3
InChIKeyRVUNSQFHWAWOFN-UHFFFAOYSA-N
XLogP10.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole with MolForge

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Related Compounds

9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
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CID 58402453
9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
CID 163902590
1-[4-(chloromethyl)-3-methylphenyl]-2-methyl-2,3-dihydroindole
CID 63540213
4-(9,9-dibutylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 140671960
9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole
CID 144640462
N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
CID 167485573
9-(3,5-diphenylphenyl)-8-[9-(4-phenylphenyl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 134390506
2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole
CID 126596957
N-(1,2,4a,9a-tetrahydrocarbazol-9-ylmethyl)-2-[methylamino(1,2,5,6-tetrahydronaphthalen-2-yl)methyl]-1,2,3,4,7,8-hexahydronaphthalen-1-amine
CID 130349344
7-methyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89473030
9-[8-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzofuran-1-yl]-1,2,4a,9a-tetrahydrocarbazole
CID 166962293

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The IUPAC name of 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole (CID 163946783) is 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole is Cc1cc(N2C3=C(C=CCC3C)C3CCCCC32)ccc1Cc1ccc(N2c3ccccc3C3C=CCCC32)cc1C.
What is the InChIKey of 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole?
The InChIKey is RVUNSQFHWAWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2/c1-26-11-10-15-36-35-14-6-9-18-39(35)42(40(26)36)32-22-20-30(28(3)24-32)25-29-19-21-31(23-27(29)2)41-37-16-7-4-12-33(37)34-13-5-8-17-38(34)41/h4-5,7,10,12-13,15-16,19-24,26,34-35,38-39H,6,8-9,11,14,17-18,25H2,1-3H3.
What are the key properties of 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole?
9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole has a molecular weight of 552.81 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-methyl-4-[[2-methyl-4-(8-methyl-1,2,3,4,4a,7,8,9a-octahydrocarbazol-9-yl)phenyl]methyl]phenyl]-1,2,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 163946783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).