2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline

C43H23NOS2 — CID 167132430

About 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline (PubChem CID 167132430) has the molecular formula C43H23NOS2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline.

Molecular Properties

• Compound Name: 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline
• PubChem CID: 167132430
• Molecular Formula: C43H23NOS2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.12
• IUPAC Name: 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline
• SMILES: c1ccc2cc3c(cc2c1)sc1c(-c2cc4c5ccccc5oc4c4c2sc2ccccc24)ccc(-c2ccc4ccccc4n2)c13
• InChI: InChI=1S/C43H23NOS2/c1-2-11-26-22-38-33(21-25(26)10-1)39-29(35-20-17-24-9-3-6-14-34(24)44-35)19-18-28(42(39)47-38)32-23-31-27-12-4-7-15-36(27)45-41(31)40-30-13-5-8-16-37(30)46-43(32)40/h1-23H
• InChIKey: ZJHNCJLBLDXYIC-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 26.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline?

The IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline (CID 167132430) is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline.

What is the SMILES notation for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline?

The canonical SMILES for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline is c1ccc2cc3c(cc2c1)sc1c(-c2cc4c5ccccc5oc4c4c2sc2ccccc24)ccc(-c2ccc4ccccc4n2)c13.

What is the InChIKey of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline?

The InChIKey is ZJHNCJLBLDXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NOS2/c1-2-11-26-22-38-33(21-25(26)10-1)39-29(35-20-17-24-9-3-6-14-34(24)44-35)19-18-28(42(39)47-38)32-23-31-27-12-4-7-15-36(27)45-41(31)40-30-13-5-8-16-37(30)46-43(32)40/h1-23H.

What are the key properties of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline?

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline has a molecular weight of 633.80 g/mol, XLogP of 13.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline is sourced from PubChem (CID 167132430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).