2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine

C40H29ClN2 — CID 126638875

IUPAC2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESClc1cc(-c2ccccc2C2=CC=C(c3ccccn3)CC2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C40H29ClN2/c41-34-26-32(37-11-3-1-9-35(37)28-15-19-30(20-16-28)39-13-5-7-23-42-39)25-33(27-34)38-12-4-2-10-36(38)29-17-21-31(22-18-29)40-14-6-8-24-43-40/h1-17,19-21,23-27H,18,22H2
InChIKeyZWHUDQCSLMYYCX-UHFFFAOYSA-N
MW573.14 g/mol
LogP11.06
Rot. Bonds6

About 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine

2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 126638875) has the molecular formula C40H29ClN2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID126638875
Molecular FormulaC40H29ClN2
Molecular Weight573.14 g/mol
Exact Mass572.20
IUPAC Name2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESClc1cc(-c2ccccc2C2=CC=C(c3ccccn3)CC2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C40H29ClN2/c41-34-26-32(37-11-3-1-9-35(37)28-15-19-30(20-16-28)39-13-5-7-23-42-39)25-33(27-34)38-12-4-2-10-36(38)29-17-21-31(22-18-29)40-14-6-8-24-43-40/h1-17,19-21,23-27H,18,22H2
InChIKeyZWHUDQCSLMYYCX-UHFFFAOYSA-N
XLogP11.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 126638875) is 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine is Clc1cc(-c2ccccc2C2=CC=C(c3ccccn3)CC2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1.
What is the InChIKey of 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is ZWHUDQCSLMYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29ClN2/c41-34-26-32(37-11-3-1-9-35(37)28-15-19-30(20-16-28)39-13-5-7-23-42-39)25-33(27-34)38-12-4-2-10-36(38)29-17-21-31(22-18-29)40-14-6-8-24-43-40/h1-17,19-21,23-27H,18,22H2.
What are the key properties of 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine?
2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 573.14 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 126638875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).