1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine

C56H39N3S — CID 171416944

About 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine (PubChem CID 171416944) has the molecular formula C56H39N3S and a molecular weight of 786.02 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
• PubChem CID: 171416944
• Molecular Formula: C56H39N3S
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.29
• IUPAC Name: 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5ccc6cc7sc8ccccc8c7cc6c5c4)c3)c2)cc1
• InChI: InChI=1S/C56H39N3S/c1-5-17-42(18-6-1)57(43-19-7-2-8-20-43)46-25-15-26-47(36-46)58(44-21-9-3-10-22-44)48-27-16-28-49(37-48)59(45-23-11-4-12-24-45)50-34-33-40-31-32-41-35-56-54(39-53(41)52(40)38-50)51-29-13-14-30-55(51)60-56/h1-39H
• InChIKey: HZRYZKNHJAVNLU-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine (CID 171416944) is 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5ccc6cc7sc8ccccc8c7cc6c5c4)c3)c2)cc1.

What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine?

The InChIKey is HZRYZKNHJAVNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3S/c1-5-17-42(18-6-1)57(43-19-7-2-8-20-43)46-25-15-26-47(36-46)58(44-21-9-3-10-22-44)48-27-16-28-49(37-48)59(45-23-11-4-12-24-45)50-34-33-40-31-32-41-35-56-54(39-53(41)52(40)38-50)51-29-13-14-30-55(51)60-56/h1-39H.

What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine?

1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine has a molecular weight of 786.02 g/mol, XLogP of 16.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine is sourced from PubChem (CID 171416944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).