N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine

C64H40N2S — CID 146508949

About N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine (PubChem CID 146508949) has the molecular formula C64H40N2S and a molecular weight of 869.11 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine
• PubChem CID: 146508949
• Molecular Formula: C64H40N2S
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.29
• IUPAC Name: N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine
• SMILES: c1ccc(-c2c3c4c(-c5cccc(-c6ccc(N(c7ccc8c(ccc9ccccc98)c7)c7ccc8sc9ccccc9c8c7)cc6)c5)cccc4c4ccccc4c3n3ccccc23)cc1
• InChI: InChI=1S/C64H40N2S/c1-2-15-43(16-3-1)61-58-25-10-11-37-65(58)64-56-22-7-6-20-53(56)55-24-13-23-52(62(55)63(61)64)45-18-12-17-44(38-45)41-29-31-47(32-30-41)66(49-34-36-60-57(40-49)54-21-8-9-26-59(54)67-60)48-33-35-51-46(39-48)28-27-42-14-4-5-19-50(42)51/h1-40H
• InChIKey: NFKFRGZRSRQWSZ-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	18.54
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-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The IUPAC name of N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine (CID 146508949) is N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine.

What is the SMILES notation for N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The canonical SMILES for N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine is c1ccc(-c2c3c4c(-c5cccc(-c6ccc(N(c7ccc8c(ccc9ccccc98)c7)c7ccc8sc9ccccc9c8c7)cc6)c5)cccc4c4ccccc4c3n3ccccc23)cc1.

What is the InChIKey of N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The InChIKey is NFKFRGZRSRQWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2S/c1-2-15-43(16-3-1)61-58-25-10-11-37-65(58)64-56-22-7-6-20-53(56)55-24-13-23-52(62(55)63(61)64)45-18-12-17-44(38-45)41-29-31-47(32-30-41)66(49-34-36-60-57(40-49)54-21-8-9-26-59(54)67-60)48-33-35-51-46(39-48)28-27-42-14-4-5-19-50(42)51/h1-40H.

What are the key properties of N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine?

N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine has a molecular weight of 869.11 g/mol, XLogP of 18.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 146508949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).