2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine

C45H37N3 — CID 170381922

About 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine

2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 170381922) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 170381922
• Molecular Formula: C45H37N3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
• SMILES: C1=CC2C3=C(C=CCC3)[C@@H]3C=CC(c4ccccc4-c4ccccc4-c4nc(C5=CCCC=C5)nc(-c5ccccc5)n4)=CC3[C@@H]2C=C1
• InChI: InChI=1S/C45H37N3/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)41-26-14-13-24-38(41)34-20-8-7-19-33(34)32-27-28-40-37-23-10-9-21-35(37)36-22-11-12-25-39(36)42(40)29-32/h1,3-5,7-8,10-20,22-29,36,39-40,42H,2,6,9,21H2/t36?,39-,40+,42?/m1/s1
• InChIKey: JPVUBUMVJLOBAD-CVDQVQOPSA-N
• XLogP: 10.81
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine (CID 170381922) is 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine is C1=CC2C3=C(C=CCC3)[C@@H]3C=CC(c4ccccc4-c4ccccc4-c4nc(C5=CCCC=C5)nc(-c5ccccc5)n4)=CC3[C@@H]2C=C1.

What is the InChIKey of 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is JPVUBUMVJLOBAD-CVDQVQOPSA-N. The full InChI is InChI=1S/C45H37N3/c1-3-15-30(16-4-1)43-46-44(31-17-5-2-6-18-31)48-45(47-43)41-26-14-13-24-38(41)34-20-8-7-19-33(34)32-27-28-40-37-23-10-9-21-35(37)36-22-11-12-25-39(36)42(40)29-32/h1,3-5,7-8,10-20,22-29,36,39-40,42H,2,6,9,21H2/t36?,39-,40+,42?/m1/s1.

What are the key properties of 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?

2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 619.81 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170381922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).