9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole

C46H46N2 — CID 163545427

IUPAC9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole
SMILESCC(C)CC(Cc1ccc(-c2cc(N3c4ccccc4C4C=CC=CC43)cc(-n3c4ccccc4c4ccccc43)c2)cc1)C(C)(C)C
InChIInChI=1S/C46H46N2/c1-31(2)26-35(46(3,4)5)27-32-22-24-33(25-23-32)34-28-36(47-42-18-10-6-14-38(42)39-15-7-11-19-43(39)47)30-37(29-34)48-44-20-12-8-16-40(44)41-17-9-13-21-45(41)48/h6-25,28-31,35,38,42H,26-27H2,1-5H3
InChIKeyFEQOZWVHQPUQQP-UHFFFAOYSA-N
MW626.89 g/mol
LogP12.43
Rot. Bonds7

About 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole

9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole (PubChem CID 163545427) has the molecular formula C46H46N2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole
PubChem CID163545427
Molecular FormulaC46H46N2
Molecular Weight626.89 g/mol
Exact Mass626.37
IUPAC Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole
SMILESCC(C)CC(Cc1ccc(-c2cc(N3c4ccccc4C4C=CC=CC43)cc(-n3c4ccccc4c4ccccc43)c2)cc1)C(C)(C)C
InChIInChI=1S/C46H46N2/c1-31(2)26-35(46(3,4)5)27-32-22-24-33(25-23-32)34-28-36(47-42-18-10-6-14-38(42)39-15-7-11-19-43(39)47)30-37(29-34)48-44-20-12-8-16-40(44)41-17-9-13-21-45(41)48/h6-25,28-31,35,38,42H,26-27H2,1-5H3
InChIKeyFEQOZWVHQPUQQP-UHFFFAOYSA-N
XLogP12.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4a,9a-dihydrocarbazol-9-yl)-9-[4-(2-tert-butyl-4,4-dimethylpentyl)phenyl]-6-carbazol-9-ylcarbazole
CID 147171657
9-[3-carbazol-9-yl-5-[4-(2-methoxy-4-methylpentyl)phenyl]phenyl]carbazole
CID 163914779
3-(4a,9a-dihydrocarbazol-9-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 165401491
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-[3-carbazol-9-yl-5-[4-(2-ethyl-3,3-dimethylpentyl)phenyl]phenyl]carbazole
CID 148851607
1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 166796406
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 58037872
9-(3,5-diphenylphenyl)-3-[9-(3,5-diphenylphenyl)-4b,8a-dihydrocarbazol-1-yl]carbazole
CID 118312808
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline
CID 149445182

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole (CID 163545427) is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole is CC(C)CC(Cc1ccc(-c2cc(N3c4ccccc4C4C=CC=CC43)cc(-n3c4ccccc4c4ccccc43)c2)cc1)C(C)(C)C.
What is the InChIKey of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole?
The InChIKey is FEQOZWVHQPUQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2/c1-31(2)26-35(46(3,4)5)27-32-22-24-33(25-23-32)34-28-36(47-42-18-10-6-14-38(42)39-15-7-11-19-43(39)47)30-37(29-34)48-44-20-12-8-16-40(44)41-17-9-13-21-45(41)48/h6-25,28-31,35,38,42H,26-27H2,1-5H3.
What are the key properties of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole?
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole has a molecular weight of 626.89 g/mol, XLogP of 12.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2-tert-butyl-4-methylpentyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 163545427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).