5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C39H27N3 — CID 89441508

About 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 89441508) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 89441508
• Molecular Formula: C39H27N3
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.22
• IUPAC Name: 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: Cc1nc(-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc2)ccc1/C=C\c1ccccc1
• InChI: InChI=1S/C39H27N3/c1-26-28(16-15-27-9-3-2-4-10-27)22-24-35(40-26)30-19-17-29(18-20-30)31-21-23-33-34(25-31)32-11-5-7-13-37(32)42-38-14-8-6-12-36(38)41-39(33)42/h2-25H,1H3/b16-15-
• InChIKey: MAXKESCCAXGHAI-NXVVXOECSA-N
• XLogP: 10.00
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 89441508) is 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Cc1nc(-c2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc2)ccc1/C=C\c1ccccc1.

What is the InChIKey of 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is MAXKESCCAXGHAI-NXVVXOECSA-N. The full InChI is InChI=1S/C39H27N3/c1-26-28(16-15-27-9-3-2-4-10-27)22-24-35(40-26)30-19-17-29(18-20-30)31-21-23-33-34(25-31)32-11-5-7-13-37(32)42-38-14-8-6-12-36(38)41-39(33)42/h2-25H,1H3/b16-15-.

What are the key properties of 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 537.67 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-methyl-5-[(Z)-2-phenylethenyl]-2-pyridinyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 89441508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).