tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate

C35H31NO2 — CID 174507858

IUPACtert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cccc(C3CCCc4ccc5c(ccc6ccccc65)c43)c21
InChIInChI=1S/C35H31NO2/c1-35(2,3)38-34(37)36-31-17-7-6-13-26(31)29-15-9-16-30(33(29)36)27-14-8-11-23-19-20-25-24-12-5-4-10-22(24)18-21-28(25)32(23)27/h4-7,9-10,12-13,15-21,27H,8,11,14H2,1-3H3
InChIKeyYCSKSRXLJMCTMC-UHFFFAOYSA-N
MW497.64 g/mol
LogP9.35
Rot. Bonds1

About tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate

tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate (PubChem CID 174507858) has the molecular formula C35H31NO2 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate
PubChem CID174507858
Molecular FormulaC35H31NO2
Molecular Weight497.64 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cccc(C3CCCc4ccc5c(ccc6ccccc65)c43)c21
InChIInChI=1S/C35H31NO2/c1-35(2,3)38-34(37)36-31-17-7-6-13-26(31)29-15-9-16-30(33(29)36)27-14-8-11-23-19-20-25-24-12-5-4-10-22(24)18-21-28(25)32(23)27/h4-7,9-10,12-13,15-21,27H,8,11,14H2,1-3H3
InChIKeyYCSKSRXLJMCTMC-UHFFFAOYSA-N
XLogP9.35
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
4-(3-methoxyphenyl)-1,2,3,4-tetrahydrochrysene
CID 174522262
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11537930
1-(1,2,3,4-tetrahydrochrysen-4-yl)acridin-3-ol;hydrochloride
CID 174402919
benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
CID 174637387
2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
CID 174377397
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
1,2,3,4-tetrahydrochrysen-4-ylmethanamine
CID 174766755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate?
The IUPAC name of tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate (CID 174507858) is tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate?
The canonical SMILES for tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2cccc(C3CCCc4ccc5c(ccc6ccccc65)c43)c21.
What is the InChIKey of tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate?
The InChIKey is YCSKSRXLJMCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO2/c1-35(2,3)38-34(37)36-31-17-7-6-13-26(31)29-15-9-16-30(33(29)36)27-14-8-11-23-19-20-25-24-12-5-4-10-22(24)18-21-28(25)32(23)27/h4-7,9-10,12-13,15-21,27H,8,11,14H2,1-3H3.
What are the key properties of tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate?
tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 9.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazole-9-carboxylate is sourced from PubChem (CID 174507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).