9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole

C42H26BNOS — CID 177105247

About 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole

9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole (PubChem CID 177105247) has the molecular formula C42H26BNOS and a molecular weight of 603.56 g/mol. Its IUPAC name is 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole
• PubChem CID: 177105247
• Molecular Formula: C42H26BNOS
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.18
• IUPAC Name: 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole
• SMILES: c1ccc(-c2ccc3c(c2)SB2c4ccccc4Oc4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc-3c42)cc1
• InChI: InChI=1S/C42H26BNOS/c1-2-11-27(12-3-1)29-21-22-34-35-24-30(25-40-42(35)43(46-41(34)26-29)36-17-6-9-20-39(36)45-40)28-13-10-14-31(23-28)44-37-18-7-4-15-32(37)33-16-5-8-19-38(33)44/h1-26H
• InChIKey: JXYLKRWCPWMZJJ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole?

The IUPAC name of 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole (CID 177105247) is 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole.

What is the SMILES notation for 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole?

The canonical SMILES for 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole is c1ccc(-c2ccc3c(c2)SB2c4ccccc4Oc4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc-3c42)cc1.

What is the InChIKey of 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole?

The InChIKey is JXYLKRWCPWMZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BNOS/c1-2-11-27(12-3-1)29-21-22-34-35-24-30(25-40-42(35)43(46-41(34)26-29)36-17-6-9-20-39(36)45-40)28-13-10-14-31(23-28)44-37-18-7-4-15-32(37)33-16-5-8-19-38(33)44/h1-26H.

What are the key properties of 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole?

9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole has a molecular weight of 603.56 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(17-phenyl-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl)phenyl]carbazole is sourced from PubChem (CID 177105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).