3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine

C47H31N3 — CID 175191352

IUPAC3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine
SMILESc1cncc(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)c3ccc4cccc(-c5ccccc5-c5cccnc5)c4c3c2)c1
InChIInChI=1S/C47H31N3/c1-2-18-40(37(15-1)33-12-8-24-48-29-33)36-27-45(42-20-6-4-17-39(42)35-14-10-26-50-31-35)43-23-22-32-11-7-21-44(47(32)46(43)28-36)41-19-5-3-16-38(41)34-13-9-25-49-30-34/h1-31H
InChIKeyBSZLCWCEPAGDAW-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine

3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine (PubChem CID 175191352) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine
PubChem CID175191352
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine
SMILESc1cncc(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)c3ccc4cccc(-c5ccccc5-c5cccnc5)c4c3c2)c1
InChIInChI=1S/C47H31N3/c1-2-18-40(37(15-1)33-12-8-24-48-29-33)36-27-45(42-20-6-4-17-39(42)35-14-10-26-50-31-35)43-23-22-32-11-7-21-44(47(32)46(43)28-36)41-19-5-3-16-38(41)34-13-9-25-49-30-34/h1-31H
InChIKeyBSZLCWCEPAGDAW-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyren-1-ylpyridine
CID 58924967
4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 167411587
3-[4-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]pyridine
CID 130295169
2-[2-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 167412079
2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-4-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 167412816
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167411426
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
2-(4-naphthalen-1-ylphenyl)-4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264883
4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 118313945
2-[3,5-di(fluoranthen-3-yl)phenyl]-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466310
2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129289285

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine?
The IUPAC name of 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine (CID 175191352) is 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine is c1cncc(-c2ccccc2-c2cc(-c3ccccc3-c3cccnc3)c3ccc4cccc(-c5ccccc5-c5cccnc5)c4c3c2)c1.
What is the InChIKey of 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine?
The InChIKey is BSZLCWCEPAGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-2-18-40(37(15-1)33-12-8-24-48-29-33)36-27-45(42-20-6-4-17-39(42)35-14-10-26-50-31-35)43-23-22-32-11-7-21-44(47(32)46(43)28-36)41-19-5-3-16-38(41)34-13-9-25-49-30-34/h1-31H.
What are the key properties of 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine?
3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenanthren-1-yl]phenyl]pyridine is sourced from PubChem (CID 175191352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).