13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C54H38N4 — CID 123975010

About 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 123975010) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 123975010
• Molecular Formula: C54H38N4
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.31
• IUPAC Name: 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)n5)c4)cc1c32
• InChI: InChI=1S/C54H38N4/c1-54(2)46-21-10-12-23-49(46)58-48-22-11-9-20-44(48)45-33-43(34-47(54)50(45)58)41-18-13-19-42(32-41)53-56-51(39-16-7-4-8-17-39)55-52(57-53)40-30-28-38(29-31-40)37-26-24-36(25-27-37)35-14-5-3-6-15-35/h3-34H,1-2H3
• InChIKey: VCWOMQXHZGIQRX-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 123975010) is 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)n5)c4)cc1c32.

What is the InChIKey of 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is VCWOMQXHZGIQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-54(2)46-21-10-12-23-49(46)58-48-22-11-9-20-44(48)45-33-43(34-47(54)50(45)58)41-18-13-19-42(32-41)53-56-51(39-16-7-4-8-17-39)55-52(57-53)40-30-28-38(29-31-40)37-26-24-36(25-27-37)35-14-5-3-6-15-35/h3-34H,1-2H3.

What are the key properties of 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 742.93 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 123975010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).