[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate

C36H25NO3 — CID 135271321

IUPAC[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate
SMILESCc1ccc2c(c1)[nH]c1c(C)c(OC(=O)c3cccc4ccccc34)c(C(=O)c3cccc4ccccc34)cc12
InChIInChI=1S/C36H25NO3/c1-21-17-18-27-30-20-31(34(38)28-15-7-11-23-9-3-5-13-25(23)28)35(22(2)33(30)37-32(27)19-21)40-36(39)29-16-8-12-24-10-4-6-14-26(24)29/h3-20,37H,1-2H3
InChIKeyBYVOFJKXWQDTOO-UHFFFAOYSA-N
MW519.60 g/mol
LogP8.69
Rot. Bonds4

About [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate

[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate (PubChem CID 135271321) has the molecular formula C36H25NO3 and a molecular weight of 519.60 g/mol. Its IUPAC name is [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate
PubChem CID135271321
Molecular FormulaC36H25NO3
Molecular Weight519.60 g/mol
Exact Mass519.18
IUPAC Name[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate
SMILESCc1ccc2c(c1)[nH]c1c(C)c(OC(=O)c3cccc4ccccc34)c(C(=O)c3cccc4ccccc34)cc12
InChIInChI=1S/C36H25NO3/c1-21-17-18-27-30-20-31(34(38)28-15-7-11-23-9-3-5-13-25(23)28)35(22(2)33(30)37-32(27)19-21)40-36(39)29-16-8-12-24-10-4-6-14-26(24)29/h3-20,37H,1-2H3
InChIKeyBYVOFJKXWQDTOO-UHFFFAOYSA-N
XLogP8.69
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate
CID 135271333
(2,5-dimethylphenyl)-naphthalen-1-ylmethanone
CID 43337274
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
3-methyl-5H-phenanthridin-6-one
CID 59877971
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
11H-benzo[a]carbazol-2-yl 3-amino-2-methoxybenzoate
CID 67915904
propyl naphthalene-1-carboperoxoate
CID 154240919
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
triethylsilyl naphthalene-1-carboperoxoate
CID 158926273
naphthalen-1-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151492
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285

Frequently Asked Questions

What is the IUPAC name of [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate?
The IUPAC name of [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate (CID 135271321) is [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate?
The canonical SMILES for [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate is Cc1ccc2c(c1)[nH]c1c(C)c(OC(=O)c3cccc4ccccc34)c(C(=O)c3cccc4ccccc34)cc12.
What is the InChIKey of [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate?
The InChIKey is BYVOFJKXWQDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NO3/c1-21-17-18-27-30-20-31(34(38)28-15-7-11-23-9-3-5-13-25(23)28)35(22(2)33(30)37-32(27)19-21)40-36(39)29-16-8-12-24-10-4-6-14-26(24)29/h3-20,37H,1-2H3.
What are the key properties of [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate?
[1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 8.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-dimethyl-3-(naphthalene-1-carbonyl)-9H-carbazol-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 135271321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).