3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole

C48H36N2 — CID 139438644

IUPAC3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
SMILESC1=CC(c2cccc(-n3c4ccccc4c4cc(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)ccc43)c2)CC=C1c1ccccc1
InChIInChI=1S/C48H36N2/c1-3-12-33(13-4-1)34-22-24-35(25-23-34)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-24,26-32,35,43,47H,25H2
InChIKeyASSIOLZEBGDBKX-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.17
Rot. Bonds5

About 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole

3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole (PubChem CID 139438644) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
PubChem CID139438644
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
SMILESC1=CC(c2cccc(-n3c4ccccc4c4cc(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)ccc43)c2)CC=C1c1ccccc1
InChIInChI=1S/C48H36N2/c1-3-12-33(13-4-1)34-22-24-35(25-23-34)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-24,26-32,35,43,47H,25H2
InChIKeyASSIOLZEBGDBKX-UHFFFAOYSA-N
XLogP12.17
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 144560235
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)-4a,9a-dihydrocarbazol-2-yl]carbazole
CID 168748236
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
3-(5,9-diphenyl-4a,9a-dihydrocarbazol-3-yl)-9-phenylcarbazole
CID 174244045
3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960
3-carbazol-9-yl-9-[3-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 130217889
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4a,9a-dihydrocarbazol-3-yl]-9-phenyl-4a,9a-dihydrocarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 157423002
14-[6-[6-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]-9-phenylcarbazol-3-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 89285749

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole?
The IUPAC name of 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole (CID 139438644) is 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole.
What is the SMILES notation for 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole?
The canonical SMILES for 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole is C1=CC(c2cccc(-n3c4ccccc4c4cc(C5=CC6c7ccccc7N(c7ccccc7)C6C=C5)ccc43)c2)CC=C1c1ccccc1.
What is the InChIKey of 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole?
The InChIKey is ASSIOLZEBGDBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-3-12-33(13-4-1)34-22-24-35(25-23-34)36-14-11-17-40(30-36)50-46-21-10-8-19-42(46)44-32-38(27-29-48(44)50)37-26-28-47-43(31-37)41-18-7-9-20-45(41)49(47)39-15-5-2-6-16-39/h1-24,26-32,35,43,47H,25H2.
What are the key properties of 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole?
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole has a molecular weight of 640.83 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole is sourced from PubChem (CID 139438644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).