bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine

C39H30ClN5 — CID 160708594

IUPACbis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine
SMILESClc1cccc(-c2ccccc2)c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ncncn1
InChIInChI=1S/C12H9Cl.2C12H9N.C3H3N3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-2-6-3-5-1/h1-9H;2*1-8,13H;1-3H
InChIKeyRRNZXUIBVQOUPV-UHFFFAOYSA-N
MW604.16 g/mol
LogP10.52
Rot. Bonds1

About bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine

bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine (PubChem CID 160708594) has the molecular formula C39H30ClN5 and a molecular weight of 604.16 g/mol. Its IUPAC name is bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine.

Molecular Properties

Compound Namebis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine
PubChem CID160708594
Molecular FormulaC39H30ClN5
Molecular Weight604.16 g/mol
Exact Mass603.22
IUPAC Namebis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine
SMILESClc1cccc(-c2ccccc2)c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ncncn1
InChIInChI=1S/C12H9Cl.2C12H9N.C3H3N3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-2-6-3-5-1/h1-9H;2*1-8,13H;1-3H
InChIKeyRRNZXUIBVQOUPV-UHFFFAOYSA-N
XLogP10.52
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.16
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine?
The IUPAC name of bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine (CID 160708594) is bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine.
What is the SMILES notation for bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine?
The canonical SMILES for bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine is Clc1cccc(-c2ccccc2)c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)[nH]c1ccccc12.c1ncncn1.
What is the InChIKey of bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine?
The InChIKey is RRNZXUIBVQOUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl.2C12H9N.C3H3N3/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-2-6-3-5-1/h1-9H;2*1-8,13H;1-3H.
What are the key properties of bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine?
bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine has a molecular weight of 604.16 g/mol, XLogP of 10.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-carbazole);1-chloro-3-phenylbenzene;1,3,5-triazine is sourced from PubChem (CID 160708594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).