3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine

C69H53N3O2 — CID 165148441

IUPAC3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine
SMILESCC(C)(Oc1ccc(-c2ccccn2)cc1)c1cc(-c2ccccc2-c2ccc(-c3cc4c5ccc(-c6ccccc6)cc5c5ccccc5c4cn3)cc2)cc(C(C)(C)Oc2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C69H53N3O2/c1-68(2,73-55-33-28-48(29-34-55)65-22-12-14-38-70-65)53-40-52(41-54(43-53)69(3,4)74-56-35-30-49(31-36-56)66-23-13-15-39-71-66)58-19-9-8-18-57(58)47-24-26-50(27-25-47)67-44-63-61-37-32-51(46-16-6-5-7-17-46)42-62(61)59-20-10-11-21-60(59)64(63)45-72-67/h5-45H,1-4H3
InChIKeyYPBFFWYLMBCEIK-UHFFFAOYSA-N
MW956.20 g/mol
LogP17.96
Rot. Bonds12

About 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine (PubChem CID 165148441) has the molecular formula C69H53N3O2 and a molecular weight of 956.20 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine.

Molecular Properties

Compound Name3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine
PubChem CID165148441
Molecular FormulaC69H53N3O2
Molecular Weight956.20 g/mol
Exact Mass955.41
IUPAC Name3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine
SMILESCC(C)(Oc1ccc(-c2ccccn2)cc1)c1cc(-c2ccccc2-c2ccc(-c3cc4c5ccc(-c6ccccc6)cc5c5ccccc5c4cn3)cc2)cc(C(C)(C)Oc2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C69H53N3O2/c1-68(2,73-55-33-28-48(29-34-55)65-22-12-14-38-70-65)53-40-52(41-54(43-53)69(3,4)74-56-35-30-49(31-36-56)66-23-13-15-39-71-66)58-19-9-8-18-57(58)47-24-26-50(27-25-47)67-44-63-61-37-32-51(46-16-6-5-7-17-46)42-62(61)59-20-10-11-21-60(59)64(63)45-72-67/h5-45H,1-4H3
InChIKeyYPBFFWYLMBCEIK-UHFFFAOYSA-N
XLogP17.96
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.20
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylphenyl)phenanthro[9,10-c]pyridine
CID 59575272
2-[3-pyridin-3-yl-5-[2-(4-triphenylen-2-ylphenyl)phenyl]phenyl]pyridine
CID 118014153
5-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)phenyl]pyridine
CID 153458177
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 130265192
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 122487708
2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]phenoxy]propan-2-yl]phenyl]pyridine
CID 139429802
3-(3-triphenylen-2-ylphenyl)phenanthro[9,10-c]pyridine
CID 59575305
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine
CID 140838393
2-[3-pyridin-2-yl-5-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 153435461
5-tert-butyl-2-phenyl-4-triphenylen-2-ylpyridine
CID 170520847
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]pyridine
CID 153458209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine?
The IUPAC name of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine (CID 165148441) is 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine.
What is the SMILES notation for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine?
The canonical SMILES for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine is CC(C)(Oc1ccc(-c2ccccn2)cc1)c1cc(-c2ccccc2-c2ccc(-c3cc4c5ccc(-c6ccccc6)cc5c5ccccc5c4cn3)cc2)cc(C(C)(C)Oc2ccc(-c3ccccn3)cc2)c1.
What is the InChIKey of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine?
The InChIKey is YPBFFWYLMBCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53N3O2/c1-68(2,73-55-33-28-48(29-34-55)65-22-12-14-38-70-65)53-40-52(41-54(43-53)69(3,4)74-56-35-30-49(31-36-56)66-23-13-15-39-71-66)58-19-9-8-18-57(58)47-24-26-50(27-25-47)67-44-63-61-37-32-51(46-16-6-5-7-17-46)42-62(61)59-20-10-11-21-60(59)64(63)45-72-67/h5-45H,1-4H3.
What are the key properties of 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine?
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine has a molecular weight of 956.20 g/mol, XLogP of 17.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenoxy)propan-2-yl]phenyl]phenyl]phenyl]-7-phenylphenanthro[9,10-c]pyridine is sourced from PubChem (CID 165148441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).