5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C42H29N3 — CID 90086732

IUPAC5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc6ccccc6c6nc7ccccc7n56)cc4)c3cc21
InChIInChI=1S/C42H29N3/c1-42(2)34-15-7-5-13-30(34)32-24-33-31-14-6-9-17-37(31)44(40(33)25-35(32)42)28-21-19-26(20-22-28)39-23-27-11-3-4-12-29(27)41-43-36-16-8-10-18-38(36)45(39)41/h3-25H,1-2H3
InChIKeyKKXSDZHRAKLEPM-UHFFFAOYSA-N
MW575.72 g/mol
LogP10.71
Rot. Bonds2

About 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90086732) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90086732
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc6ccccc6c6nc7ccccc7n56)cc4)c3cc21
InChIInChI=1S/C42H29N3/c1-42(2)34-15-7-5-13-30(34)32-24-33-31-14-6-9-17-37(31)44(40(33)25-35(32)42)28-21-19-26(20-22-28)39-23-27-11-3-4-12-29(27)41-43-36-16-8-10-18-38(36)45(39)41/h3-25H,1-2H3
InChIKeyKKXSDZHRAKLEPM-UHFFFAOYSA-N
XLogP10.71
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166563534
7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 139342086
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
7,7-dimethyl-5-pyridin-4-ylindeno[2,1-b]carbazole
CID 66805075
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
5-(4-fluoranthen-8-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118580618
15-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492385
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 90086732) is 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5cc6ccccc6c6nc7ccccc7n56)cc4)c3cc21.
What is the InChIKey of 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is KKXSDZHRAKLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-42(2)34-15-7-5-13-30(34)32-24-33-31-14-6-9-17-37(31)44(40(33)25-35(32)42)28-21-19-26(20-22-28)39-23-27-11-3-4-12-29(27)41-43-36-16-8-10-18-38(36)45(39)41/h3-25H,1-2H3.
What are the key properties of 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 575.72 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzimidazolo[2,1-a]isoquinolin-6-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90086732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).