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

C45H27N3S — CID 126501194

About 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-[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 126501194) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 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-[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: 126501194
• Molecular Formula: C45H27N3S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.19
• IUPAC Name: 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: c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc7ccccc7c7c6sc6ccccc67)c5ccc43)cc2)cc1
• InChI: InChI=1S/C45H27N3S/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/h1-27H
• InChIKey: KACAGWXHKFORHO-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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-[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 126501194) is 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-[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-[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 c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc7ccccc7c7c6sc6ccccc67)c5ccc43)cc2)cc1.

What is the InChIKey of 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 KACAGWXHKFORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/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/h1-27H.

What are the key properties of 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-[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 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 126501194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).