5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C56H38N2S — CID 121259945

About 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 121259945) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• PubChem CID: 121259945
• Molecular Formula: C56H38N2S
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.28
• IUPAC Name: 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4c4ccccc4c32)cc1
• InChI: InChI=1S/C56H38N2S/c1-5-19-39(20-6-1)45-27-15-17-31-52(45)57(41-23-9-3-10-24-41)43-33-35-49-51(37-43)47-29-13-14-30-48(47)55-50-36-34-44(38-54(50)59-56(49)55)58(42-25-11-4-12-26-42)53-32-18-16-28-46(53)40-21-7-2-8-22-40/h1-38H
• InChIKey: DNZQIDUGYDJNOX-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	16.63
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 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The IUPAC name of 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 121259945) is 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

What is the SMILES notation for 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The canonical SMILES for 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc4c4ccccc4c32)cc1.

What is the InChIKey of 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

The InChIKey is DNZQIDUGYDJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-5-19-39(20-6-1)45-27-15-17-31-52(45)57(41-23-9-3-10-24-41)43-33-35-49-51(37-43)47-29-13-14-30-48(47)55-50-36-34-44(38-54(50)59-56(49)55)58(42-25-11-4-12-26-42)53-32-18-16-28-46(53)40-21-7-2-8-22-40/h1-38H.

What are the key properties of 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?

5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 771.00 g/mol, XLogP of 16.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 121259945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).