4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile

C44H38N4 — CID 170004680

About 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile

4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 170004680) has the molecular formula C44H38N4 and a molecular weight of 622.82 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 170004680
• Molecular Formula: C44H38N4
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.31
• IUPAC Name: 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
• SMILES: N#CC1=CC=C(c2ccc(-c3ccc(-c4ccc(C5NC(C6=CCCC=C6)NC(c6ccccc6)N5)cc4)c4ccccc34)cc2)CC1
• InChI: InChI=1S/C44H38N4/c45-29-30-15-17-31(18-16-30)32-19-21-33(22-20-32)38-27-28-39(41-14-8-7-13-40(38)41)34-23-25-37(26-24-34)44-47-42(35-9-3-1-4-10-35)46-43(48-44)36-11-5-2-6-12-36/h1,3-5,7-15,17,19-28,42-44,46-48H,2,6,16,18H2
• InChIKey: UNUGHYOYKGVLSL-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 59.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile (CID 170004680) is 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(c2ccc(-c3ccc(-c4ccc(C5NC(C6=CCCC=C6)NC(c6ccccc6)N5)cc4)c4ccccc34)cc2)CC1.

What is the InChIKey of 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is UNUGHYOYKGVLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4/c45-29-30-15-17-31(18-16-30)32-19-21-33(22-20-32)38-27-28-39(41-14-8-7-13-40(38)41)34-23-25-37(26-24-34)44-47-42(35-9-3-1-4-10-35)46-43(48-44)36-11-5-2-6-12-36/h1,3-5,7-15,17,19-28,42-44,46-48H,2,6,16,18H2.

What are the key properties of 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?

4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 622.82 g/mol, XLogP of 9.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazinan-2-yl)phenyl]naphthalen-1-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 170004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).