N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine

C44H29N3 — CID 153286390

About N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine

N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine (PubChem CID 153286390) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine
• PubChem CID: 153286390
• Molecular Formula: C44H29N3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.24
• IUPAC Name: N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4n4c6ccccc6c6c7ccccc7n5c64)cc3)cc2)cc1
• InChI: InChI=1S/C44H29N3/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)33-26-28-35(29-27-33)45(34-14-5-2-6-15-34)40-20-11-21-41-43(40)47-39-19-10-8-17-37(39)42-36-16-7-9-18-38(36)46(41)44(42)47/h1-29H
• InChIKey: WKUWQHMVSLHDGW-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-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine?

The IUPAC name of N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine (CID 153286390) is N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine.

What is the SMILES notation for N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine?

The canonical SMILES for N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4n4c6ccccc6c6c7ccccc7n5c64)cc3)cc2)cc1.

What is the InChIKey of N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine?

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

What are the key properties of N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine?

N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine 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-phenyl-N-[4-(4-phenylphenyl)phenyl]-1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-3-amine is sourced from PubChem (CID 153286390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).