13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C37H23N3 — CID 166056920

IUPAC13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2cnccc2-c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)nc1
InChIInChI=1S/C37H23N3/c1-3-9-29-24(7-1)16-18-31-35(32-19-17-25-8-2-4-10-30(25)37(32)40-36(29)31)27-14-12-26(13-15-27)28-20-22-38-23-33(28)34-11-5-6-21-39-34/h1-23H
InChIKeyLCKRGLLNFMVADZ-UHFFFAOYSA-N
MW509.61 g/mol
LogP9.49
Rot. Bonds3

About 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 166056920) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID166056920
Molecular FormulaC37H23N3
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2cnccc2-c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)nc1
InChIInChI=1S/C37H23N3/c1-3-9-29-24(7-1)16-18-31-35(32-19-17-25-8-2-4-10-30(25)37(32)40-36(29)31)27-14-12-26(13-15-27)28-20-22-38-23-33(28)34-11-5-6-21-39-34/h1-23H
InChIKeyLCKRGLLNFMVADZ-UHFFFAOYSA-N
XLogP9.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[1-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3-pyridin-2-ylpyridine
CID 134515108
10-(2,6-dipyridin-2-yl-4-pyridinyl)-7-phenylbenzo[c]acridine
CID 166056922
4-[2-[12-(1-pyridin-4-ylnaphthalen-2-yl)tetracen-5-yl]naphthalen-1-yl]pyridine;2-[2-[12-(2-pyridin-2-ylphenyl)tetracen-5-yl]phenyl]pyridine;3-[2-[12-(2-pyridin-3-ylphenyl)tetracen-5-yl]phenyl]pyridine;4-[2-[12-(2-pyridin-4-ylphenyl)tetracen-5-yl]phenyl]pyridine
CID 158170790
2-pyridin-3-yl-5-[4-[10-(2-pyridin-2-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine
CID 118563985
13-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134453283
13-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445656
3-phenanthren-1-ylpyridine;2-[4-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]pyridine
CID 144553841
13-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 129289319
4-phenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]benzo[h]quinazoline
CID 118552039
2-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568854
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 118487428
13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445559

Frequently Asked Questions

What is the IUPAC name of 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 166056920) is 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1ccc(-c2cnccc2-c2ccc(-c3c4ccc5ccccc5c4nc4c3ccc3ccccc34)cc2)nc1.
What is the InChIKey of 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is LCKRGLLNFMVADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-3-9-29-24(7-1)16-18-31-35(32-19-17-25-8-2-4-10-30(25)37(32)40-36(29)31)27-14-12-26(13-15-27)28-20-22-38-23-33(28)34-11-5-6-21-39-34/h1-23H.
What are the key properties of 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 509.61 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(3-pyridin-2-yl-4-pyridinyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 166056920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).