8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole

C28H28ClN — CID 164708854

IUPAC8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
SMILESCc1cc(Cl)cc(-n2c3c(c4cc(C(C)(C)C)ccc42)C(C)(C)c2ccccc2-3)c1
InChIInChI=1S/C28H28ClN/c1-17-13-19(29)16-20(14-17)30-24-12-11-18(27(2,3)4)15-22(24)25-26(30)21-9-7-8-10-23(21)28(25,5)6/h7-16H,1-6H3
InChIKeyHJNKXUGCPAWUFW-UHFFFAOYSA-N
MW413.99 g/mol
LogP8.20
Rot. Bonds1

About 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole

8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole (PubChem CID 164708854) has the molecular formula C28H28ClN and a molecular weight of 413.99 g/mol. Its IUPAC name is 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole.

Molecular Properties

Compound Name8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
PubChem CID164708854
Molecular FormulaC28H28ClN
Molecular Weight413.99 g/mol
Exact Mass413.19
IUPAC Name8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
SMILESCc1cc(Cl)cc(-n2c3c(c4cc(C(C)(C)C)ccc42)C(C)(C)c2ccccc2-3)c1
InChIInChI=1S/C28H28ClN/c1-17-13-19(29)16-20(14-17)30-24-12-11-18(27(2,3)4)15-22(24)25-26(30)21-9-7-8-10-23(21)28(25,5)6/h7-16H,1-6H3
InChIKeyHJNKXUGCPAWUFW-UHFFFAOYSA-N
XLogP8.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
CID 164771283
8-tert-butyl-5-[3-(8-tert-butyl-10,10-dimethylindeno[1,2-b]indol-5-yl)-5-chlorophenyl]-10,10-dimethylindeno[1,2-b]indole;4,34-ditert-butyl-19-chloro-8,8,30,30-tetramethyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2,4,6(39),7(15),9,11,13,17,19,21(37),23(31),24,26,28,32(38),33,35-heptadecaene
CID 165066440
8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole;N-[3-(8-tert-butyl-10,10-dimethylindeno[1,2-b]indol-5-yl)-5-methylphenyl]-N-(4-tert-butylphenyl)-4,5-dimethyl-4,5-diphenylthiophen-3-amine;N-(4-tert-butylphenyl)-4,5-dimethyl-4,5-diphenylthiophen-3-amine
CID 164977301
5-(3-chloro-5-methylphenyl)-6,6-dimethylindeno[2,1-b]indole
CID 164770152
8-(10,10-dimethyl-5-phenylindeno[1,2-b]indol-8-yl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121275073
10,10-dimethyl-5-(4-methylphenyl)indeno[1,2-b]indole
CID 144549130
8-(4-carbazol-9-ylphenyl)-10,10-dimethyl-5-phenylindeno[1,2-b]indole
CID 121274991
10-(10,10-dimethyl-5-phenylindeno[1,2-b]indol-8-yl)phenothiazine
CID 121275039
8-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]indole
CID 121274988
3,6-ditert-butyl-9-[4-[9-[4-[9-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]carbazole
CID 91177168
2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121355720
5-(3-chloro-9,9-dimethylfluoren-1-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 176626786

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole?
The IUPAC name of 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole (CID 164708854) is 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole.
What is the SMILES notation for 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole?
The canonical SMILES for 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole is Cc1cc(Cl)cc(-n2c3c(c4cc(C(C)(C)C)ccc42)C(C)(C)c2ccccc2-3)c1.
What is the InChIKey of 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole?
The InChIKey is HJNKXUGCPAWUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN/c1-17-13-19(29)16-20(14-17)30-24-12-11-18(27(2,3)4)15-22(24)25-26(30)21-9-7-8-10-23(21)28(25,5)6/h7-16H,1-6H3.
What are the key properties of 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole?
8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole has a molecular weight of 413.99 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole is sourced from PubChem (CID 164708854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).