2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine

C43H27N7 — CID 59273750

IUPAC2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1
InChIInChI=1S/C43H27N7/c1-2-12-31-30(11-1)27-34(33-14-4-3-13-32(31)33)28-21-23-29(24-22-28)41-48-42(39-19-9-17-37(46-39)35-15-5-7-25-44-35)50-43(49-41)40-20-10-18-38(47-40)36-16-6-8-26-45-36/h1-27H
InChIKeyJDOGTTVAYLMADH-UHFFFAOYSA-N
MW641.74 g/mol
LogP9.76
Rot. Bonds6

About 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine

2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine (PubChem CID 59273750) has the molecular formula C43H27N7 and a molecular weight of 641.74 g/mol. Its IUPAC name is 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine
PubChem CID59273750
Molecular FormulaC43H27N7
Molecular Weight641.74 g/mol
Exact Mass641.23
IUPAC Name2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1
InChIInChI=1S/C43H27N7/c1-2-12-31-30(11-1)27-34(33-14-4-3-13-32(31)33)28-21-23-29(24-22-28)41-48-42(39-19-9-17-37(46-39)35-15-5-7-25-44-35)50-43(49-41)40-20-10-18-38(47-40)36-16-6-8-26-45-36/h1-27H
InChIKeyJDOGTTVAYLMADH-UHFFFAOYSA-N
XLogP9.76
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine?
The IUPAC name of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine (CID 59273750) is 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccc(-c5ccccn5)n4)n3)n2)nc1.
What is the InChIKey of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine?
The InChIKey is JDOGTTVAYLMADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N7/c1-2-12-31-30(11-1)27-34(33-14-4-3-13-32(31)33)28-21-23-29(24-22-28)41-48-42(39-19-9-17-37(46-39)35-15-5-7-25-44-35)50-43(49-41)40-20-10-18-38(47-40)36-16-6-8-26-45-36/h1-27H.
What are the key properties of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine?
2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine has a molecular weight of 641.74 g/mol, XLogP of 9.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenanthren-9-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine is sourced from PubChem (CID 59273750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).