2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate

C39H32N2O2 — CID 70991096

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate
SMILESO=C(OCC1CC2C=CC1C2)c1cc(-n2c3c(c4ccccc42)C=CCC3)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C39H32N2O2/c42-39(43-24-28-20-25-17-18-26(28)19-25)27-21-29(40-35-13-5-1-9-31(35)32-10-2-6-14-36(32)40)23-30(22-27)41-37-15-7-3-11-33(37)34-12-4-8-16-38(34)41/h1-7,9-15,17-18,21-23,25-26,28H,8,16,19-20,24H2
InChIKeyHCNFEUMUJHWQAA-UHFFFAOYSA-N
MW560.70 g/mol
LogP9.06
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate

2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate (PubChem CID 70991096) has the molecular formula C39H32N2O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate
PubChem CID70991096
Molecular FormulaC39H32N2O2
Molecular Weight560.70 g/mol
Exact Mass560.25
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate
SMILESO=C(OCC1CC2C=CC1C2)c1cc(-n2c3c(c4ccccc42)C=CCC3)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C39H32N2O2/c42-39(43-24-28-20-25-17-18-26(28)19-25)27-21-29(40-35-13-5-1-9-31(35)32-10-2-6-14-36(32)40)23-30(22-27)41-37-15-7-3-11-33(37)34-12-4-8-16-38(34)41/h1-7,9-15,17-18,21-23,25-26,28H,8,16,19-20,24H2
InChIKeyHCNFEUMUJHWQAA-UHFFFAOYSA-N
XLogP9.06
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(1,2-dihydrocarbazol-9-yl)phenyl]methanol
CID 70991147
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59638329
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-dimethylanthracen-2-yl]carbazole
CID 88673510
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
9-(4-prop-1-en-2-ylphenyl)-1,2-dihydrocarbazole
CID 145237248
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822
5-phenyl-7,8-dihydro-6H-cyclohepta[b]indole
CID 143532296
[4-(1,2-dihydrocarbazol-9-yl)phenyl]boronic acid
CID 154692123
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,6-di(carbazol-9-yl)carbazole
CID 123201990
2-N-(3-carbazol-9-ylphenyl)-1-N-[3-(1,2-dihydrocarbazol-9-yl)phenyl]benzene-1,2-diamine
CID 66828059

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate (CID 70991096) is 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate is O=C(OCC1CC2C=CC1C2)c1cc(-n2c3c(c4ccccc42)C=CCC3)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate?
The InChIKey is HCNFEUMUJHWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O2/c42-39(43-24-28-20-25-17-18-26(28)19-25)27-21-29(40-35-13-5-1-9-31(35)32-10-2-6-14-36(32)40)23-30(22-27)41-37-15-7-3-11-33(37)34-12-4-8-16-38(34)41/h1-7,9-15,17-18,21-23,25-26,28H,8,16,19-20,24H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate?
2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate has a molecular weight of 560.70 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate is sourced from PubChem (CID 70991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).