2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole

C42H27N5 — CID 58050309

IUPAC2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-n4nc5c(-c6cccnc6)ccc(-c6ccccn6)c5n4)c3)c3ccccc23)cc1
InChIInChI=1S/C42H27N5/c1-2-12-28(13-3-1)39-33-17-4-6-19-35(33)40(36-20-7-5-18-34(36)39)29-14-10-16-31(26-29)47-45-41-32(30-15-11-24-43-27-30)22-23-37(42(41)46-47)38-21-8-9-25-44-38/h1-27H
InChIKeyRBHLKAPNLHDKTC-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.18
Rot. Bonds5

About 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole (PubChem CID 58050309) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole.

Molecular Properties

Compound Name2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole
PubChem CID58050309
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-n4nc5c(-c6cccnc6)ccc(-c6ccccn6)c5n4)c3)c3ccccc23)cc1
InChIInChI=1S/C42H27N5/c1-2-12-28(13-3-1)39-33-17-4-6-19-35(33)40(36-20-7-5-18-34(36)39)29-14-10-16-31(26-29)47-45-41-32(30-15-11-24-43-27-30)22-23-37(42(41)46-47)38-21-8-9-25-44-38/h1-27H
InChIKeyRBHLKAPNLHDKTC-UHFFFAOYSA-N
XLogP10.18
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole?
The IUPAC name of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole (CID 58050309) is 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole.
What is the SMILES notation for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole?
The canonical SMILES for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole is c1ccc(-c2c3ccccc3c(-c3cccc(-n4nc5c(-c6cccnc6)ccc(-c6ccccn6)c5n4)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole?
The InChIKey is RBHLKAPNLHDKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-2-12-28(13-3-1)39-33-17-4-6-19-35(33)40(36-20-7-5-18-34(36)39)29-14-10-16-31(26-29)47-45-41-32(30-15-11-24-43-27-30)22-23-37(42(41)46-47)38-21-8-9-25-44-38/h1-27H.
What are the key properties of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole?
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole has a molecular weight of 601.71 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-7-pyridin-3-ylbenzotriazole is sourced from PubChem (CID 58050309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).