13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine

C51H39N3 — CID 70893229

About 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine

13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine (PubChem CID 70893229) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine.

Molecular Properties

• Compound Name: 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine
• PubChem CID: 70893229
• Molecular Formula: C51H39N3
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.31
• IUPAC Name: 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine
• SMILES: CC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c3cc(N(c4ccccc4)c4ccccc4)cc1c32
• InChI: InChI=1S/C51H39N3/c1-51(2)46-25-15-16-26-49(46)54-48-32-29-37(36-27-30-42(31-28-36)52(38-17-7-3-8-18-38)39-19-9-4-10-20-39)33-44(48)45-34-43(35-47(51)50(45)54)53(40-21-11-5-12-22-40)41-23-13-6-14-24-41/h3-35H,1-2H3
• InChIKey: GCTPPBPGTSWEDK-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine?

The IUPAC name of 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine (CID 70893229) is 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine.

What is the SMILES notation for 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine?

The canonical SMILES for 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine is CC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c3cc(N(c4ccccc4)c4ccccc4)cc1c32.

What is the InChIKey of 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine?

The InChIKey is GCTPPBPGTSWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-51(2)46-25-15-16-26-49(46)54-48-32-29-37(36-27-30-42(31-28-36)52(38-17-7-3-8-18-38)39-19-9-4-10-20-39)33-44(48)45-34-43(35-47(51)50(45)54)53(40-21-11-5-12-22-40)41-23-13-6-14-24-41/h3-35H,1-2H3.

What are the key properties of 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine?

13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine has a molecular weight of 693.89 g/mol, XLogP of 14.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine is sourced from PubChem (CID 70893229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).