9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole

C46H44N2 — CID 144640462

IUPAC9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole
SMILESCC(C)(C)c1ccc2c(c1)C1CCCCC1N2c1ccc(-c2ccc(-c3ccc(N4C5=CC=CCC5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C46H44N2/c1-46(2,3)35-24-29-45-41(30-35)40-12-6-9-15-44(40)48(45)37-27-22-34(23-28-37)32-18-16-31(17-19-32)33-20-25-36(26-21-33)47-42-13-7-4-10-38(42)39-11-5-8-14-43(39)47/h4-5,7-8,10,13-14,16-30,39-40,44H,6,9,11-12,15H2,1-3H3
InChIKeyQEXUYJZBKYCYEQ-UHFFFAOYSA-N
MW624.87 g/mol
LogP12.58
Rot. Bonds4

About 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole

9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole (PubChem CID 144640462) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole
PubChem CID144640462
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole
SMILESCC(C)(C)c1ccc2c(c1)C1CCCCC1N2c1ccc(-c2ccc(-c3ccc(N4C5=CC=CCC5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C46H44N2/c1-46(2,3)35-24-29-45-41(30-35)40-12-6-9-15-44(40)48(45)37-27-22-34(23-28-37)32-18-16-31(17-19-32)33-20-25-36(26-21-33)47-42-13-7-4-10-38(42)39-11-5-8-14-43(39)47/h4-5,7-8,10,13-14,16-30,39-40,44H,6,9,11-12,15H2,1-3H3
InChIKeyQEXUYJZBKYCYEQ-UHFFFAOYSA-N
XLogP12.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-phenyl-4,4a-dihydrocarbazole
CID 139382101
7-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 71231250
9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17-octaene
CID 171812796
9-[4-[4-[(2S)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-2-(4-phenylphenyl)ethyl]cyclohex-2-en-1-yl]phenyl]-4,4a-dihydrocarbazole
CID 170054693
N-[4-(4,4a-dihydrocarbazol-9-yl)phenyl]-6,6,12,12-tetramethyl-10-phenyl-N-[4-(4-phenylphenyl)phenyl]indeno[1,2-b]fluoren-2-amine
CID 167169670
7-[2-(3-methylphenyl)phenyl]-9-naphthalen-2-yl-4,4a-dihydrocarbazole
CID 144907676
7-(4,4a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 167154560
6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)-4,4a-dihydrocarbazole
CID 145340628
9-[7-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4,4a-dihydrocarbazole
CID 166668356
7-methyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89473030
6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]-4,4a-dihydrocarbazole
CID 145340775
7-[4-(2-bromophenyl)phenyl]-9-(2,4-diphenylphenyl)-4,4a-dihydrocarbazole
CID 144892771

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole?
The IUPAC name of 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole (CID 144640462) is 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole.
What is the SMILES notation for 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole?
The canonical SMILES for 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole is CC(C)(C)c1ccc2c(c1)C1CCCCC1N2c1ccc(-c2ccc(-c3ccc(N4C5=CC=CCC5c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole?
The InChIKey is QEXUYJZBKYCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2/c1-46(2,3)35-24-29-45-41(30-35)40-12-6-9-15-44(40)48(45)37-27-22-34(23-28-37)32-18-16-31(17-19-32)33-20-25-36(26-21-33)47-42-13-7-4-10-38(42)39-11-5-8-14-43(39)47/h4-5,7-8,10,13-14,16-30,39-40,44H,6,9,11-12,15H2,1-3H3.
What are the key properties of 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole?
9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole has a molecular weight of 624.87 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(6-tert-butyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]phenyl]-4,4a-dihydrocarbazole is sourced from PubChem (CID 144640462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).