3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole

C46H43N3 — CID 163729639

IUPAC3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole
SMILESCC12C=CC=CC1N(c1cccc(-n3c4c(c5ccccc53)CC(C)(N3C5C=CC=CC5(C)C5(C)C=CC=CC35)C=C4)c1)c1ccccc12
InChIInChI=1S/C46H43N3/c1-43(49-41-23-10-13-27-45(41,3)46(4)28-14-11-24-42(46)49)29-25-38-35(31-43)34-18-5-7-20-37(34)47(38)32-16-15-17-33(30-32)48-39-21-8-6-19-36(39)44(2)26-12-9-22-40(44)48/h5-30,40-42H,31H2,1-4H3
InChIKeyKYMQPEYBHLZOTQ-UHFFFAOYSA-N
MW637.87 g/mol
LogP10.18
Rot. Bonds3

About 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole

3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole (PubChem CID 163729639) has the molecular formula C46H43N3 and a molecular weight of 637.87 g/mol. Its IUPAC name is 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole.

Molecular Properties

Compound Name3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole
PubChem CID163729639
Molecular FormulaC46H43N3
Molecular Weight637.87 g/mol
Exact Mass637.35
IUPAC Name3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole
SMILESCC12C=CC=CC1N(c1cccc(-n3c4c(c5ccccc53)CC(C)(N3C5C=CC=CC5(C)C5(C)C=CC=CC35)C=C4)c1)c1ccccc12
InChIInChI=1S/C46H43N3/c1-43(49-41-23-10-13-27-45(41,3)46(4)28-14-11-24-42(46)49)29-25-38-35(31-43)34-18-5-7-20-37(34)47(38)32-16-15-17-33(30-32)48-39-21-8-6-19-36(39)44(2)26-12-9-22-40(44)48/h5-30,40-42H,31H2,1-4H3
InChIKeyKYMQPEYBHLZOTQ-UHFFFAOYSA-N
XLogP10.18
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 165037523
9-[3-(4b-methyl-8aH-carbazol-9-yl)-5-carbazol-9-ylphenyl]carbazole
CID 91518473
4-[3-[6-[3-(4b-methyl-8aH-carbazol-9-yl)carbazol-9-yl]-2-pyridinyl]phenyl]furo[2,3-b]indole
CID 163785582
4b-methyl-9-phenyl-8aH-carbazol-3-amine
CID 129311124
9-[2-(4b-methyl-8aH-carbazol-9-yl)-2-methyl-1H-dibenzofuran-4-yl]carbazole
CID 163921758
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
3-tert-butyl-9-[3-[3-(3-tert-butyl-3-methyl-4H-carbazol-9-yl)phenyl]phenyl]carbazole
CID 123897141
3-(4b-methyl-8aH-carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-(2,4,6-trimethylphenyl)carbazole
CID 146521279
4b-methyl-9-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)-8aH-carbazole
CID 165103646
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597100
N-[4-[4-(N-(4a-methyl-9-phenyl-9aH-carbazol-3-yl)anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 126517768
9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
CID 167280750

Frequently Asked Questions

What is the IUPAC name of 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole?
The IUPAC name of 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole (CID 163729639) is 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole.
What is the SMILES notation for 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole?
The canonical SMILES for 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole is CC12C=CC=CC1N(c1cccc(-n3c4c(c5ccccc53)CC(C)(N3C5C=CC=CC5(C)C5(C)C=CC=CC35)C=C4)c1)c1ccccc12.
What is the InChIKey of 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole?
The InChIKey is KYMQPEYBHLZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N3/c1-43(49-41-23-10-13-27-45(41,3)46(4)28-14-11-24-42(46)49)29-25-38-35(31-43)34-18-5-7-20-37(34)47(38)32-16-15-17-33(30-32)48-39-21-8-6-19-36(39)44(2)26-12-9-22-40(44)48/h5-30,40-42H,31H2,1-4H3.
What are the key properties of 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole?
3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole has a molecular weight of 637.87 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,4b-dimethyl-8a,9a-dihydrocarbazol-9-yl)-9-[3-(4b-methyl-8aH-carbazol-9-yl)phenyl]-3-methyl-4H-carbazole is sourced from PubChem (CID 163729639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).