3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine

C38H22Br2N2 — CID 58924961

IUPAC3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
SMILESBrc1cc(-c2ccc(-c3cccnc3)cc2)c2ccc3c(Br)cc(-c4ccc(-c5cccnc5)cc4)c4ccc1c2c34
InChIInChI=1S/C38H22Br2N2/c39-35-19-33(25-9-5-23(6-10-25)27-3-1-17-41-21-27)29-13-15-32-36(40)20-34(30-14-16-31(35)37(29)38(30)32)26-11-7-24(8-12-26)28-4-2-18-42-22-28/h1-22H
InChIKeyVBCTVWOZXZWFOK-UHFFFAOYSA-N
MW666.42 g/mol
LogP11.57
Rot. Bonds4

About 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine

3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine (PubChem CID 58924961) has the molecular formula C38H22Br2N2 and a molecular weight of 666.42 g/mol. Its IUPAC name is 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
PubChem CID58924961
Molecular FormulaC38H22Br2N2
Molecular Weight666.42 g/mol
Exact Mass664.01
IUPAC Name3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
SMILESBrc1cc(-c2ccc(-c3cccnc3)cc2)c2ccc3c(Br)cc(-c4ccc(-c5cccnc5)cc4)c4ccc1c2c34
InChIInChI=1S/C38H22Br2N2/c39-35-19-33(25-9-5-23(6-10-25)27-3-1-17-41-21-27)29-13-15-32-36(40)20-34(30-14-16-31(35)37(29)38(30)32)26-11-7-24(8-12-26)28-4-2-18-42-22-28/h1-22H
InChIKeyVBCTVWOZXZWFOK-UHFFFAOYSA-N
XLogP11.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.42
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine?
The IUPAC name of 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine (CID 58924961) is 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine is Brc1cc(-c2ccc(-c3cccnc3)cc2)c2ccc3c(Br)cc(-c4ccc(-c5cccnc5)cc4)c4ccc1c2c34.
What is the InChIKey of 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine?
The InChIKey is VBCTVWOZXZWFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Br2N2/c39-35-19-33(25-9-5-23(6-10-25)27-3-1-17-41-21-27)29-13-15-32-36(40)20-34(30-14-16-31(35)37(29)38(30)32)26-11-7-24(8-12-26)28-4-2-18-42-22-28/h1-22H.
What are the key properties of 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine?
3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine has a molecular weight of 666.42 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,8-dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 58924961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).