6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline

C90H55ClN6S2 — CID 157053819

About 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline

6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 157053819) has the molecular formula C90H55ClN6S2 and a molecular weight of 1320.06 g/mol. Its IUPAC name is 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 157053819
• Molecular Formula: C90H55ClN6S2
• Molecular Weight: 1320.06 g/mol
• Exact Mass: 1318.36
• IUPAC Name: 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline
• SMILES: Clc1nc2ccccc2c2c1sc1ccccc12.c1ccc(-c2ccc(-n3c4ccccc4c4c5c(ccc43)[nH]c3ccccc35)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc7ccccc7c7c6sc6ccccc67)c5ccc43)cc2)cc1
• InChI: InChI=1S/C45H27N3S.C30H20N2.C15H8ClNS/c1-2-12-28(13-3-1)29-22-24-30(25-23-29)47-36-19-9-5-15-32(36)42-38(47)26-27-39-43(42)33-16-6-10-20-37(33)48(39)45-44-41(31-14-4-8-18-35(31)46-45)34-17-7-11-21-40(34)49-44;1-2-8-20(9-3-1)21-14-16-22(17-15-21)32-27-13-7-5-11-24(27)30-28(32)19-18-26-29(30)23-10-4-6-12-25(23)31-26;16-15-14-13(9-5-1-3-7-11(9)17-15)10-6-2-4-8-12(10)18-14/h1-27H;1-19,31H;1-8H
• InChIKey: AANAEBKEBNOLJL-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 56.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.06
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline (CID 157053819) is 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline is Clc1nc2ccccc2c2c1sc1ccccc12.c1ccc(-c2ccc(-n3c4ccccc4c4c5c(ccc43)[nH]c3ccccc35)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc7ccccc7c7c6sc6ccccc67)c5ccc43)cc2)cc1.

What is the InChIKey of 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is AANAEBKEBNOLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S.C30H20N2.C15H8ClNS/c1-2-12-28(13-3-1)29-22-24-30(25-23-29)47-36-19-9-5-15-32(36)42-38(47)26-27-39-43(42)33-16-6-10-20-37(33)48(39)45-44-41(31-14-4-8-18-35(31)46-45)34-17-7-11-21-40(34)49-44;1-2-8-20(9-3-1)21-14-16-22(17-15-21)32-27-13-7-5-11-24(27)30-28(32)19-18-26-29(30)23-10-4-6-12-25(23)31-26;16-15-14-13(9-5-1-3-7-11(9)17-15)10-6-2-4-8-12(10)18-14/h1-27H;1-19,31H;1-8H.

What are the key properties of 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline?

6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1320.06 g/mol, XLogP of 25.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-[1]benzothiolo[2,3-c]quinoline;9-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 157053819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).