5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C58H33N3O2S2 — CID 164707223

About 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 164707223) has the molecular formula C58H33N3O2S2 and a molecular weight of 868.06 g/mol. Its IUPAC name is 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
• PubChem CID: 164707223
• Molecular Formula: C58H33N3O2S2
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.20
• IUPAC Name: 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
• SMILES: O=c1c2ccccc2n2c3ccc(-c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc5c(c4)c(=S)c4cccc6c(=S)c7ccccc7n5c64)cc3c(=O)c3cccc1c32
• InChI: InChI=1S/C58H33N3O2S2/c62-55-40-17-7-9-23-49(40)60-51-29-26-35(31-47(51)56(63)43-20-11-19-42(55)53(43)60)46-33-38(59(36-13-3-1-4-14-36)37-15-5-2-6-16-37)27-28-39(46)34-25-30-52-48(32-34)58(65)45-22-12-21-44-54(45)61(52)50-24-10-8-18-41(50)57(44)64/h1-33H
• InChIKey: CCBDTXDFIIUMNT-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 46.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The IUPAC name of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 164707223) is 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

What is the SMILES notation for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The canonical SMILES for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is O=c1c2ccccc2n2c3ccc(-c4cc(N(c5ccccc5)c5ccccc5)ccc4-c4ccc5c(c4)c(=S)c4cccc6c(=S)c7ccccc7n5c64)cc3c(=O)c3cccc1c32.

What is the InChIKey of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The InChIKey is CCBDTXDFIIUMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N3O2S2/c62-55-40-17-7-9-23-49(40)60-51-29-26-35(31-47(51)56(63)43-20-11-19-42(55)53(43)60)46-33-38(59(36-13-3-1-4-14-36)37-15-5-2-6-16-37)27-28-39(46)34-25-30-52-48(32-34)58(65)45-22-12-21-44-54(45)61(52)50-24-10-8-18-41(50)57(44)64/h1-33H.

What are the key properties of 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 868.06 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[8,14-bis(sulfanylidene)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl]-5-(N-phenylanilino)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 164707223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).