12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

C56H38N4 — CID 145299777

About 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (PubChem CID 145299777) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
• PubChem CID: 145299777
• Molecular Formula: C56H38N4
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.31
• IUPAC Name: 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
• SMILES: CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3c21
• InChI: InChI=1S/C56H38N4/c1-56(2)50-45-23-12-10-20-42(45)41-19-9-11-22-44(41)49(50)47-34-33-46-43-21-13-14-24-48(43)60(52(46)51(47)56)40-31-29-36(30-32-40)35-25-27-39(28-26-35)55-58-53(37-15-5-3-6-16-37)57-54(59-55)38-17-7-4-8-18-38/h3-34H,1-2H3
• InChIKey: VZWFFMCZMJEIPL-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (CID 145299777) is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3c21.

What is the InChIKey of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

The InChIKey is VZWFFMCZMJEIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c1-56(2)50-45-23-12-10-20-42(45)41-19-9-11-22-44(41)49(50)47-34-33-46-43-21-13-14-24-48(43)60(52(46)51(47)56)40-31-29-36(30-32-40)35-25-27-39(28-26-35)55-58-53(37-15-5-3-6-16-37)57-54(59-55)38-17-7-4-8-18-38/h3-34H,1-2H3.

What are the key properties of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene has a molecular weight of 766.95 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 145299777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).