N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

C62H40N2S — CID 129124191

About N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 129124191) has the molecular formula C62H40N2S and a molecular weight of 845.08 g/mol. Its IUPAC name is N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
• PubChem CID: 129124191
• Molecular Formula: C62H40N2S
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.29
• IUPAC Name: N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C62H40N2S/c1-4-16-44(17-5-1)62(45-18-6-2-7-19-45)54-25-13-10-23-51(54)60-55(62)39-38-53-59(60)52-24-11-14-26-56(52)63-61(53)43-30-28-41(29-31-43)42-32-34-47(35-33-42)64(46-20-8-3-9-21-46)48-36-37-50-49-22-12-15-27-57(49)65-58(50)40-48/h1-40H
• InChIKey: IGFJEODTVFAHGJ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?

The IUPAC name of N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (CID 129124191) is N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.

What is the SMILES notation for N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?

The canonical SMILES for N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?

The InChIKey is IGFJEODTVFAHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S/c1-4-16-44(17-5-1)62(45-18-6-2-7-19-45)54-25-13-10-23-51(54)60-55(62)39-38-53-59(60)52-24-11-14-26-56(52)63-61(53)43-30-28-41(29-31-43)42-32-34-47(35-33-42)64(46-20-8-3-9-21-46)48-36-37-50-49-22-12-15-27-57(49)65-58(50)40-48/h1-40H.

What are the key properties of N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?

N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 845.08 g/mol, XLogP of 16.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 129124191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).