tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate

C33H31N3O2 — CID 139840287

IUPACtert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N(c2ccccc2)c2ccccc2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O2/c1-33(2,3)38-32(37)36-30(34(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-25-31(36)35(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3
InChIKeyKFINFGQZMFWUDE-UHFFFAOYSA-N
MW501.63 g/mol
LogP9.21
Rot. Bonds6

About tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate

tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate (PubChem CID 139840287) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
PubChem CID139840287
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N(c2ccccc2)c2ccccc2)ccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O2/c1-33(2,3)38-32(37)36-30(34(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-25-31(36)35(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3
InChIKeyKFINFGQZMFWUDE-UHFFFAOYSA-N
XLogP9.21
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate (CID 139840287) is tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1c(N(c2ccccc2)c2ccccc2)ccc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate?
The InChIKey is KFINFGQZMFWUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-33(2,3)38-32(37)36-30(34(26-16-8-4-9-17-26)27-18-10-5-11-19-27)24-25-31(36)35(28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-25H,1-3H3.
What are the key properties of tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate?
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate is sourced from PubChem (CID 139840287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).