5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole

C44H27N5 — CID 90249972

IUPAC5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
SMILESc1cncc(-c2ccc(-n3c4ccc(-c5nccc6ccccc56)cc4c4cc(-c5nccc6ccccc56)c5ccccc5c43)nc2)c1
InChIInChI=1S/C44H27N5/c1-3-11-33-28(8-1)19-22-46-42(33)30-15-17-40-37(24-30)39-25-38(43-34-12-4-2-9-29(34)20-23-47-43)35-13-5-6-14-36(35)44(39)49(40)41-18-16-32(27-48-41)31-10-7-21-45-26-31/h1-27H
InChIKeyOSTZTVWHHISBAG-UHFFFAOYSA-N
MW625.74 g/mol
LogP10.82
Rot. Bonds4

About 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole

5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole (PubChem CID 90249972) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole.

Molecular Properties

Compound Name5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
PubChem CID90249972
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
SMILESc1cncc(-c2ccc(-n3c4ccc(-c5nccc6ccccc56)cc4c4cc(-c5nccc6ccccc56)c5ccccc5c43)nc2)c1
InChIInChI=1S/C44H27N5/c1-3-11-33-28(8-1)19-22-46-42(33)30-15-17-40-37(24-30)39-25-38(43-34-12-4-2-9-29(34)20-23-47-43)35-13-5-6-14-36(35)44(39)49(40)41-18-16-32(27-48-41)31-10-7-21-45-26-31/h1-27H
InChIKeyOSTZTVWHHISBAG-UHFFFAOYSA-N
XLogP10.82
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,8-bis(5-pyridin-3-yl-2-pyridinyl)-11-quinolin-2-ylbenzo[a]carbazole
CID 90249961
7-(5-pyridin-3-yl-2-pyridinyl)benzo[c]carbazole
CID 90250027
11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
CID 90249971
9-(5-pyridin-3-yl-2-pyridinyl)furo[3,2-b]carbazole
CID 123639193
10-isoquinolin-1-yl-7-pyridin-2-ylbenzo[c]carbazole
CID 90249840
10-isoquinolin-1-yl-7-(1,10-phenanthrolin-5-yl)benzo[c]carbazole;7-(1,10-phenanthrolin-5-yl)-10-pyridin-2-ylbenzo[c]carbazole;7-(1,10-phenanthrolin-5-yl)-10-pyridin-3-ylbenzo[c]carbazole;10-[5-(1,10-phenanthrolin-5-yl)-2-pyridinyl]-7-quinolin-2-ylbenzo[c]carbazole
CID 159858649
10-(5-pyridin-3-yl-2-pyridinyl)-7-quinolin-2-ylbenzo[c]carbazole
CID 90249868
9-(3-isoquinolin-1-ylphenyl)-3,6-dimethylcarbazole
CID 140607078
10-(5-isoquinolin-1-yl-2-pyridinyl)-7-pyridin-2-ylbenzo[c]carbazole
CID 90249844
10-(4-pyridin-3-yl-2-pyridinyl)furo[2,3-a]carbazole
CID 123311907
3-(9-phenylcarbazol-3-yl)-9-(5-phenyl-2-pyridinyl)carbazole
CID 118581881
3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176

Frequently Asked Questions

What is the IUPAC name of 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?
The IUPAC name of 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole (CID 90249972) is 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole.
What is the SMILES notation for 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?
The canonical SMILES for 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole is c1cncc(-c2ccc(-n3c4ccc(-c5nccc6ccccc56)cc4c4cc(-c5nccc6ccccc56)c5ccccc5c43)nc2)c1.
What is the InChIKey of 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?
The InChIKey is OSTZTVWHHISBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-3-11-33-28(8-1)19-22-46-42(33)30-15-17-40-37(24-30)39-25-38(43-34-12-4-2-9-29(34)20-23-47-43)35-13-5-6-14-36(35)44(39)49(40)41-18-16-32(27-48-41)31-10-7-21-45-26-31/h1-27H.
What are the key properties of 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?
5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole has a molecular weight of 625.74 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-di(isoquinolin-1-yl)-11-(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole is sourced from PubChem (CID 90249972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).