5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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

C57H38N2OS — CID 121275539

About 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 121275539) has the molecular formula C57H38N2OS and a molecular weight of 799.01 g/mol. Its IUPAC name is 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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: 121275539
• Molecular Formula: C57H38N2OS
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.27
• IUPAC Name: 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccccc5-c5ccccc5)cc4c4ccccc4c32)cc1
• InChI: InChI=1S/C57H38N2OS/c1-37-24-26-40(27-25-37)58(39-16-6-3-7-17-39)43-29-32-49-53(36-43)60-57-48-31-28-41(34-50(48)45-19-8-9-21-47(45)56(49)57)59(52-22-12-10-18-44(52)38-14-4-2-5-15-38)42-30-33-55-51(35-42)46-20-11-13-23-54(46)61-55/h2-36H,1H3
• InChIKey: HTMCXZRCXPFSCL-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	17.18
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 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 121275539) is 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 Cc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2c4ccc(N(c5ccc6sc7ccccc7c6c5)c5ccccc5-c5ccccc5)cc4c4ccccc4c32)cc1.

What is the InChIKey of 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 HTMCXZRCXPFSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2OS/c1-37-24-26-40(27-25-37)58(39-16-6-3-7-17-39)43-29-32-49-53(36-43)60-57-48-31-28-41(34-50(48)45-19-8-9-21-47(45)56(49)57)59(52-22-12-10-18-44(52)38-14-4-2-5-15-38)42-30-33-55-51(35-42)46-20-11-13-23-54(46)61-55/h2-36H,1H3.

What are the key properties of 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 799.01 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-dibenzothiophen-2-yl-18-N-(4-methylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[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 121275539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).