13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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

C39H28N2 — CID 170119927

IUPAC13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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
SMILESC=C(/C=C\C=C(/C)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1)c1ccccn1
InChIInChI=1S/C39H28N2/c1-26(11-9-12-27(2)36-19-7-8-24-40-36)30-15-10-16-31(25-30)37-34-22-20-28-13-3-5-17-32(28)38(34)41-39-33-18-6-4-14-29(33)21-23-35(37)39/h3-25H,2H2,1H3/b12-9-,26-11+
InChIKeyNFDNEDCYNXJCCO-PHBQHYIKSA-N
MW524.67 g/mol
LogP10.43
Rot. Bonds5

About 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 170119927) has the molecular formula C39H28N2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 CID170119927
Molecular FormulaC39H28N2
Molecular Weight524.67 g/mol
Exact Mass524.23
IUPAC Name13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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
SMILESC=C(/C=C\C=C(/C)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1)c1ccccn1
InChIInChI=1S/C39H28N2/c1-26(11-9-12-27(2)36-19-7-8-24-40-36)30-15-10-16-31(25-30)37-34-22-20-28-13-3-5-17-32(28)38(34)41-39-33-18-6-4-14-29(33)21-23-35(37)39/h3-25H,2H2,1H3/b12-9-,26-11+
InChIKeyNFDNEDCYNXJCCO-PHBQHYIKSA-N
XLogP10.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 170119927) is 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 C=C(/C=C\C=C(/C)c1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1)c1ccccn1.
What is the InChIKey of 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 NFDNEDCYNXJCCO-PHBQHYIKSA-N. The full InChI is InChI=1S/C39H28N2/c1-26(11-9-12-27(2)36-19-7-8-24-40-36)30-15-10-16-31(25-30)37-34-22-20-28-13-3-5-17-32(28)38(34)41-39-33-18-6-4-14-29(33)21-23-35(37)39/h3-25H,2H2,1H3/b12-9-,26-11+.
What are the key properties of 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 524.67 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[(2E,4Z)-6-pyridin-2-ylhepta-2,4,6-trien-2-yl]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 170119927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).