11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline

C44H25N3S — CID 138662840

About 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline

11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline (PubChem CID 138662840) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
• PubChem CID: 138662840
• Molecular Formula: C44H25N3S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.18
• IUPAC Name: 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
• SMILES: c1ccc2c(c1)ccc1c3cc(-c4ccc(-c5c6ccccc6nc6sc7ccccc7c56)cc4)ccc3n3c4ccccc4nc3c21
• InChI: InChI=1S/C44H25N3S/c1-2-10-30-27(9-1)21-23-31-34-25-29(22-24-37(34)47-38-15-7-6-14-36(38)45-43(47)41(30)31)26-17-19-28(20-18-26)40-32-11-3-5-13-35(32)46-44-42(40)33-12-4-8-16-39(33)48-44/h1-25H
• InChIKey: RNQITPJXXQHLND-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	12.20
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 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline?

The IUPAC name of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline (CID 138662840) is 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline.

What is the SMILES notation for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline?

The canonical SMILES for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline is c1ccc2c(c1)ccc1c3cc(-c4ccc(-c5c6ccccc6nc6sc7ccccc7c56)cc4)ccc3n3c4ccccc4nc3c21.

What is the InChIKey of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline?

The InChIKey is RNQITPJXXQHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-2-10-30-27(9-1)21-23-31-34-25-29(22-24-37(34)47-38-15-7-6-14-36(38)45-43(47)41(30)31)26-17-19-28(20-18-26)40-32-11-3-5-13-35(32)46-44-42(40)33-12-4-8-16-39(33)48-44/h1-25H.

What are the key properties of 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline?

11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 627.77 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 138662840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).