5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

C39H40N4 — CID 163906260

IUPAC5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCC(C)(C)CC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)C(C)(C)C
InChIInChI=1S/C39H40N4/c1-38(2,3)25-27(39(4,5)6)21-26-22-28(42-32-15-9-7-13-30(32)36-34(42)17-11-19-40-36)24-29(23-26)43-33-16-10-8-14-31(33)37-35(43)18-12-20-41-37/h7-20,22-24,27H,21,25H2,1-6H3
InChIKeyQOEGLOCTGYMEIC-UHFFFAOYSA-N
MW564.78 g/mol
LogP10.31
Rot. Bonds5

About 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (PubChem CID 163906260) has the molecular formula C39H40N4 and a molecular weight of 564.78 g/mol. Its IUPAC name is 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
PubChem CID163906260
Molecular FormulaC39H40N4
Molecular Weight564.78 g/mol
Exact Mass564.33
IUPAC Name5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCC(C)(C)CC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)C(C)(C)C
InChIInChI=1S/C39H40N4/c1-38(2,3)25-27(39(4,5)6)21-26-22-28(42-32-15-9-7-13-30(32)36-34(42)17-11-19-40-36)24-29(23-26)43-33-16-10-8-14-31(33)37-35(43)18-12-20-41-37/h7-20,22-24,27H,21,25H2,1-6H3
InChIKeyQOEGLOCTGYMEIC-UHFFFAOYSA-N
XLogP10.31
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(4-methyl-2-propan-2-ylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 147714064
2-tert-butyl-5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 67988496
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
5-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indole
CID 139496482
9-[3-carbazol-9-yl-5-[4-(2-ethyl-3,3-dimethylpentyl)phenyl]phenyl]carbazole
CID 148851607
5-[3-[4-[5-(3-methylpentan-3-yl)-3-phenyl-2-propan-2-yloxyphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 70882568
5-[3,5-bis(ethenyl)phenyl]-8-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)pyrido[3,2-b]indole
CID 134274167
5-pyridin-3-ylpyrido[3,2-b]indole
CID 59459758
5-[3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]carbazol-9-yl]-5-[9-(2,6-diphenyl-4-pyridinyl)-7-[9-(5-pyrido[3,2-b]indol-5-yl-3-pyridinyl)carbazol-3-yl]carbazol-3-yl]phenyl]pyrido[3,2-b]indole
CID 129253533
8-butan-2-yl-5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 58947239
7-[9-(3,5-dipyridin-2-ylphenyl)carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 129221939
5-(9,9-dimethyl-7-pyrido[3,2-b]indol-5-ylfluoren-2-yl)pyrido[3,2-b]indole
CID 135131175

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (CID 163906260) is 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is CC(C)(C)CC(Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1)C(C)(C)C.
What is the InChIKey of 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The InChIKey is QOEGLOCTGYMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4/c1-38(2,3)25-27(39(4,5)6)21-26-22-28(42-32-15-9-7-13-30(32)36-34(42)17-11-19-40-36)24-29(23-26)43-33-16-10-8-14-31(33)37-35(43)18-12-20-41-37/h7-20,22-24,27H,21,25H2,1-6H3.
What are the key properties of 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole has a molecular weight of 564.78 g/mol, XLogP of 10.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-tert-butyl-4,4-dimethylpentyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 163906260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).