[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C39H30N2O2 — CID 59638329

IUPAC[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)C1CC2C=CC1C2
InChIInChI=1S/C39H30N2O2/c42-39(34-22-25-17-18-27(34)19-25)43-24-26-20-28(40-35-13-5-1-9-30(35)31-10-2-6-14-36(31)40)23-29(21-26)41-37-15-7-3-11-32(37)33-12-4-8-16-38(33)41/h1-18,20-21,23,25,27,34H,19,22,24H2
InChIKeyCIISEUNHAIXCCS-UHFFFAOYSA-N
MW558.68 g/mol
LogP9.14
Rot. Bonds5

About [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59638329) has the molecular formula C39H30N2O2 and a molecular weight of 558.68 g/mol. Its IUPAC name is [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59638329
Molecular FormulaC39H30N2O2
Molecular Weight558.68 g/mol
Exact Mass558.23
IUPAC Name[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)C1CC2C=CC1C2
InChIInChI=1S/C39H30N2O2/c42-39(34-22-25-17-18-27(34)19-25)43-24-26-20-28(40-35-13-5-1-9-30(35)31-10-2-6-14-36(31)40)23-29(21-26)41-37-15-7-3-11-32(37)33-12-4-8-16-38(33)41/h1-18,20-21,23,25,27,34H,19,22,24H2
InChIKeyCIISEUNHAIXCCS-UHFFFAOYSA-N
XLogP9.14
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 59.14
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-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146517013
(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556460
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-bicyclo[2.2.1]hept-5-enylmethyl 3-carbazol-9-yl-5-(1,2-dihydrocarbazol-9-yl)benzoate
CID 70991096
[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23740509
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
2-[4-(N-naphthalen-1-ylanilino)phenyl]ethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102055570
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620

Frequently Asked Questions

What is the IUPAC name of [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59638329) is [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)C1CC2C=CC1C2.
What is the InChIKey of [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CIISEUNHAIXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O2/c42-39(34-22-25-17-18-27(34)19-25)43-24-26-20-28(40-35-13-5-1-9-30(35)31-10-2-6-14-36(31)40)23-29(21-26)41-37-15-7-3-11-32(37)33-12-4-8-16-38(33)41/h1-18,20-21,23,25,27,34H,19,22,24H2.
What are the key properties of [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59638329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).