N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline

C44H29N3 — CID 153286399

About N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline

N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline (PubChem CID 153286399) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline
• PubChem CID: 153286399
• Molecular Formula: C44H29N3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4n4c6ccccc6c6c7ccccc7n5c64)cc3)cc2)cc1
• InChI: InChI=1S/C44H29N3/c1-3-12-30(13-4-1)31-22-26-34(27-23-31)45(33-14-5-2-6-15-33)35-28-24-32(25-29-35)36-18-11-21-41-43(36)47-40-20-10-8-17-38(40)42-37-16-7-9-19-39(37)46(41)44(42)47/h1-29H
• InChIKey: ARBVGCKHVAHVRU-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 12.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline (CID 153286399) is N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4n4c6ccccc6c6c7ccccc7n5c64)cc3)cc2)cc1.

What is the InChIKey of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline?

The InChIKey is ARBVGCKHVAHVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-3-12-30(13-4-1)31-22-26-34(27-23-31)45(33-14-5-2-6-15-33)35-28-24-32(25-29-35)36-18-11-21-41-43(36)47-40-20-10-8-17-38(40)42-37-16-7-9-19-39(37)46(41)44(42)47/h1-29H.

What are the key properties of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline?

N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 599.74 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,15(22),16,18,20-decaen-3-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 153286399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).