2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine

C38H32ClN3 — CID 168754013

IUPAC2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C38H32ClN3/c39-38-35(41(30-18-7-2-8-19-30)31-20-9-3-10-21-31)26-15-27-36(38)42(32-22-11-4-12-23-32)37-28-40(29-16-5-1-6-17-29)34-25-14-13-24-33(34)37/h1-12,15-23,26-28H,13-14,24-25H2
InChIKeyFSHYBJCDZHKTND-UHFFFAOYSA-N
MW566.15 g/mol
LogP10.95
Rot. Bonds7

About 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine

2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine (PubChem CID 168754013) has the molecular formula C38H32ClN3 and a molecular weight of 566.15 g/mol. Its IUPAC name is 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine
PubChem CID168754013
Molecular FormulaC38H32ClN3
Molecular Weight566.15 g/mol
Exact Mass565.23
IUPAC Name2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine
SMILESClc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cn(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C38H32ClN3/c39-38-35(41(30-18-7-2-8-19-30)31-20-9-3-10-21-31)26-15-27-36(38)42(32-22-11-4-12-23-32)37-28-40(29-16-5-1-6-17-29)34-25-14-13-24-33(34)37/h1-12,15-23,26-28H,13-14,24-25H2
InChIKeyFSHYBJCDZHKTND-UHFFFAOYSA-N
XLogP10.95
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine?
The IUPAC name of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine (CID 168754013) is 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine is Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1cn(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine?
The InChIKey is FSHYBJCDZHKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClN3/c39-38-35(41(30-18-7-2-8-19-30)31-20-9-3-10-21-31)26-15-27-36(38)42(32-22-11-4-12-23-32)37-28-40(29-16-5-1-6-17-29)34-25-14-13-24-33(34)37/h1-12,15-23,26-28H,13-14,24-25H2.
What are the key properties of 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine?
2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine has a molecular weight of 566.15 g/mol, XLogP of 10.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N,3-N-triphenyl-3-N-(1-phenyl-4,5,6,7-tetrahydroindol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 168754013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).