2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine

C27H22ClN7 — CID 3786064

IUPAC2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESClc1nc(Nc2ccc(Nc3ccccc3)cc2)nc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H22ClN7/c28-25-33-26(31-23-15-11-21(12-16-23)29-19-7-3-1-4-8-19)35-27(34-25)32-24-17-13-22(14-18-24)30-20-9-5-2-6-10-20/h1-18,29-30H,(H2,31,32,33,34,35)
InChIKeyBXPUOVMANHPZOK-UHFFFAOYSA-N
MW479.98 g/mol
LogP7.50
Rot. Bonds8

About 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 3786064) has the molecular formula C27H22ClN7 and a molecular weight of 479.98 g/mol. Its IUPAC name is 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID3786064
Molecular FormulaC27H22ClN7
Molecular Weight479.98 g/mol
Exact Mass479.16
IUPAC Name2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine
SMILESClc1nc(Nc2ccc(Nc3ccccc3)cc2)nc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C27H22ClN7/c28-25-33-26(31-23-15-11-21(12-16-23)29-19-7-3-1-4-8-19)35-27(34-25)32-24-17-13-22(14-18-24)30-20-9-5-2-6-10-20/h1-18,29-30H,(H2,31,32,33,34,35)
InChIKeyBXPUOVMANHPZOK-UHFFFAOYSA-N
XLogP7.50
TPSA86.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine (CID 3786064) is 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine is Clc1nc(Nc2ccc(Nc3ccccc3)cc2)nc(Nc2ccc(Nc3ccccc3)cc2)n1.
What is the InChIKey of 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is BXPUOVMANHPZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7/c28-25-33-26(31-23-15-11-21(12-16-23)29-19-7-3-1-4-8-19)35-27(34-25)32-24-17-13-22(14-18-24)30-20-9-5-2-6-10-20/h1-18,29-30H,(H2,31,32,33,34,35).
What are the key properties of 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 479.98 g/mol, XLogP of 7.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4-anilinophenyl)-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3786064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).