3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole

C46H33N3 — CID 163520863

IUPAC3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole
SMILESCc1cncc(-c2ccccc2-c2ccc3c(ccc4c5ccc(-c6ccccc6-c6cncc(C)c6)cc5n(-c5ccccc5)c34)c2)c1
InChIInChI=1S/C46H33N3/c1-30-22-35(28-47-26-30)40-14-8-6-12-38(40)32-16-19-42-33(24-32)18-21-44-43-20-17-34(25-45(43)49(46(42)44)37-10-4-3-5-11-37)39-13-7-9-15-41(39)36-23-31(2)27-48-29-36/h3-29H,1-2H3
InChIKeyDKRMLEMDFSDSOR-UHFFFAOYSA-N
MW627.79 g/mol
LogP12.01
Rot. Bonds5

About 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole

3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole (PubChem CID 163520863) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole.

Molecular Properties

Compound Name3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole
PubChem CID163520863
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole
SMILESCc1cncc(-c2ccccc2-c2ccc3c(ccc4c5ccc(-c6ccccc6-c6cncc(C)c6)cc5n(-c5ccccc5)c34)c2)c1
InChIInChI=1S/C46H33N3/c1-30-22-35(28-47-26-30)40-14-8-6-12-38(40)32-16-19-42-33(24-32)18-21-44-43-20-17-34(25-45(43)49(46(42)44)37-10-4-3-5-11-37)39-13-7-9-15-41(39)36-23-31(2)27-48-29-36/h3-29H,1-2H3
InChIKeyDKRMLEMDFSDSOR-UHFFFAOYSA-N
XLogP12.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-bis[3-(3-methyl-2-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole
CID 147320703
11-phenyl-9-(4-pyridin-4-ylphenyl)-3-(5-pyridin-2-yl-3-pyridinyl)benzo[a]carbazole
CID 148690574
3-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]-9-naphthalen-2-yl-11-phenylbenzo[a]carbazole
CID 147334824
12-phenyl-16-[3-(2-phenylphenyl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 155465610
11-phenyl-9-pyridin-2-yl-3-(6-pyridin-4-ylnaphthalen-2-yl)benzo[a]carbazole
CID 163515098
9-[4-(5-methyl-3-pyridinyl)phenyl]carbazole
CID 58151158
9-[5-(4-methyl-1,2-dihydropyridin-2-yl)-2-pyridinyl]-3-naphthalen-1-yl-11-phenylbenzo[a]carbazole
CID 163641562
9-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-3-yl]-11-phenylbenzo[a]carbazole
CID 142621940
4,4,5,5-tetramethyl-2-[3-[11-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)phenyl]benzo[a]carbazol-9-yl]phenyl]-1,3-thiazole
CID 135250175
2-[4-[3-[4-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]-11-phenylbenzo[a]carbazol-9-yl]phenyl]-5,5-dimethyl-4H-1,3-oxazole
CID 135250156
2-[4-(3,5-dimethylphenyl)-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-7-methyl-9-phenylcarbazole
CID 162699461
6-(9-methylcarbazol-2-yl)-9-phenyl-1-(9-phenylcarbazol-2-yl)carbazole;toluene
CID 144919758

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole?
The IUPAC name of 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole (CID 163520863) is 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole.
What is the SMILES notation for 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole?
The canonical SMILES for 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole is Cc1cncc(-c2ccccc2-c2ccc3c(ccc4c5ccc(-c6ccccc6-c6cncc(C)c6)cc5n(-c5ccccc5)c34)c2)c1.
What is the InChIKey of 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole?
The InChIKey is DKRMLEMDFSDSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-30-22-35(28-47-26-30)40-14-8-6-12-38(40)32-16-19-42-33(24-32)18-21-44-43-20-17-34(25-45(43)49(46(42)44)37-10-4-3-5-11-37)39-13-7-9-15-41(39)36-23-31(2)27-48-29-36/h3-29H,1-2H3.
What are the key properties of 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole?
3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole has a molecular weight of 627.79 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2-(5-methyl-3-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 163520863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).