1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one

C33H43NO — CID 141364023

IUPAC1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCCCCC(CC)Cn1c2ccc(C(=O)CC(C)CC(C)(C)C)cc2c2ccc3ccccc3c21
InChIInChI=1S/C33H43NO/c1-7-9-12-24(8-2)22-34-30-18-16-26(31(35)19-23(3)21-33(4,5)6)20-29(30)28-17-15-25-13-10-11-14-27(25)32(28)34/h10-11,13-18,20,23-24H,7-9,12,19,21-22H2,1-6H3
InChIKeyRARFDQBHXPHEHC-UHFFFAOYSA-N
MW469.71 g/mol
LogP9.81
Rot. Bonds10

About 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one

1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 141364023) has the molecular formula C33H43NO and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one
PubChem CID141364023
Molecular FormulaC33H43NO
Molecular Weight469.71 g/mol
Exact Mass469.33
IUPAC Name1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one
SMILESCCCCC(CC)Cn1c2ccc(C(=O)CC(C)CC(C)(C)C)cc2c2ccc3ccccc3c21
InChIInChI=1S/C33H43NO/c1-7-9-12-24(8-2)22-34-30-18-16-26(31(35)19-23(3)21-33(4,5)6)20-29(30)28-17-15-25-13-10-11-14-27(25)32(28)34/h10-11,13-18,20,23-24H,7-9,12,19,21-22H2,1-6H3
InChIKeyRARFDQBHXPHEHC-UHFFFAOYSA-N
XLogP9.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[[[4-[6-[4-[11-(2-ethylhexyl)-8-[N-hydroxy-C-(2,4,4-trimethylpentyl)carbonimidoyl]benzo[a]carbazole-5-carbonyl]phenoxy]-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]-[11-(2-ethylhexyl)-8-(3,5,5-trimethylhexanoyl)benzo[a]carbazol-5-yl]methylidene]amino] acetate
CID 140659167
11-(2-methylhexyl)benzo[a]carbazole
CID 170243502
[(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate
CID 172960598
[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 174682975
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
1,2-dibromo-9-(2-ethylhexyl)carbazole
CID 90003854
[(E)-[[5-[(2E)-2-acetyloxyimino-2-naphthalen-1-ylacetyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 88586932
[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone
CID 142715472
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058
[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 88586993
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
[11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 87281144

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one (CID 141364023) is 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one is CCCCC(CC)Cn1c2ccc(C(=O)CC(C)CC(C)(C)C)cc2c2ccc3ccccc3c21.
What is the InChIKey of 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is RARFDQBHXPHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO/c1-7-9-12-24(8-2)22-34-30-18-16-26(31(35)19-23(3)21-33(4,5)6)20-29(30)28-17-15-25-13-10-11-14-27(25)32(28)34/h10-11,13-18,20,23-24H,7-9,12,19,21-22H2,1-6H3.
What are the key properties of 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one?
1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 469.71 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 141364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).