tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate

C31H28Cl4N4O2 — CID 171794194

IUPACtert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2ccc(Nc3ccc(Cl)c(Cl)c3)cc2c2cc(Nc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C31H28Cl4N4O2/c1-31(2,3)41-30(40)36-12-13-39-28-10-6-18(37-20-4-8-24(32)26(34)16-20)14-22(28)23-15-19(7-11-29(23)39)38-21-5-9-25(33)27(35)17-21/h4-11,14-17,37-38H,12-13H2,1-3H3,(H,36,40)
InChIKeyQOEJPBFXAYFXDT-UHFFFAOYSA-N
MW630.40 g/mol
LogP10.42
Rot. Bonds7

About tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate

tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate (PubChem CID 171794194) has the molecular formula C31H28Cl4N4O2 and a molecular weight of 630.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
PubChem CID171794194
Molecular FormulaC31H28Cl4N4O2
Molecular Weight630.40 g/mol
Exact Mass628.10
IUPAC Nametert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c2ccc(Nc3ccc(Cl)c(Cl)c3)cc2c2cc(Nc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C31H28Cl4N4O2/c1-31(2,3)41-30(40)36-12-13-39-28-10-6-18(37-20-4-8-24(32)26(34)16-20)14-22(28)23-15-19(7-11-29(23)39)38-21-5-9-25(33)27(35)17-21/h4-11,14-17,37-38H,12-13H2,1-3H3,(H,36,40)
InChIKeyQOEJPBFXAYFXDT-UHFFFAOYSA-N
XLogP10.42
TPSA67.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.40
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate (CID 171794194) is tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1c2ccc(Nc3ccc(Cl)c(Cl)c3)cc2c2cc(Nc3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate?
The InChIKey is QOEJPBFXAYFXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl4N4O2/c1-31(2,3)41-30(40)36-12-13-39-28-10-6-18(37-20-4-8-24(32)26(34)16-20)14-22(28)23-15-19(7-11-29(23)39)38-21-5-9-25(33)27(35)17-21/h4-11,14-17,37-38H,12-13H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate?
tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate has a molecular weight of 630.40 g/mol, XLogP of 10.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate is sourced from PubChem (CID 171794194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).