tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate

C30H27NO3 — CID 132609095

IUPACtert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C30H27NO3/c1-29(2,3)34-28(32)31-26-20-21-12-10-11-17-24(21)25-18-19-30(33-27(25)26,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20H,1-3H3,(H,31,32)
InChIKeyQWMLZZFTGLIBBV-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.54
Rot. Bonds3

About tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate

tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate (PubChem CID 132609095) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate
PubChem CID132609095
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Nametert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C30H27NO3/c1-29(2,3)34-28(32)31-26-20-21-12-10-11-17-24(21)25-18-19-30(33-27(25)26,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20H,1-3H3,(H,31,32)
InChIKeyQWMLZZFTGLIBBV-UHFFFAOYSA-N
XLogP7.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate
CID 146551934
2,2,5-triphenylbenzo[h]chromene
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CID 118689136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate?
The IUPAC name of tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate (CID 132609095) is tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate is CC(C)(C)OC(=O)Nc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate?
The InChIKey is QWMLZZFTGLIBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-29(2,3)34-28(32)31-26-20-21-12-10-11-17-24(21)25-18-19-30(33-27(25)26,22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20H,1-3H3,(H,31,32).
What are the key properties of tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate?
tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate has a molecular weight of 449.55 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-diphenylbenzo[f]chromen-5-yl)carbamate is sourced from PubChem (CID 132609095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).