2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C35H22BrN3 — CID 126681893

IUPAC2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccccc12
InChIInChI=1S/C35H22BrN3/c36-32-22-21-29(26-16-9-10-18-30(26)32)28-19-20-31(27-17-8-7-15-25(27)28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H
InChIKeyNYDTUZDTCQUCRD-UHFFFAOYSA-N
MW564.49 g/mol
LogP9.61
Rot. Bonds4

About 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 126681893) has the molecular formula C35H22BrN3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID126681893
Molecular FormulaC35H22BrN3
Molecular Weight564.49 g/mol
Exact Mass563.10
IUPAC Name2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccccc12
InChIInChI=1S/C35H22BrN3/c36-32-22-21-29(26-16-9-10-18-30(26)32)28-19-20-31(27-17-8-7-15-25(27)28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H
InChIKeyNYDTUZDTCQUCRD-UHFFFAOYSA-N
XLogP9.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 126681893) is 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is Brc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc23)c2ccccc12.
What is the InChIKey of 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NYDTUZDTCQUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrN3/c36-32-22-21-29(26-16-9-10-18-30(26)32)28-19-20-31(27-17-8-7-15-25(27)28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H.
What are the key properties of 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 564.49 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 126681893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).