5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C75H47BN6S — CID 155785459

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155785459) has the molecular formula C75H47BN6S and a molecular weight of 1075.12 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155785459
• Molecular Formula: C75H47BN6S
• Molecular Weight: 1075.12 g/mol
• Exact Mass: 1074.37
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4cccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)c4)c3)n2)cc1
• InChI: InChI=1S/C75H47BN6S/c1-4-21-48(22-5-1)73-77-74(49-23-6-2-7-24-49)79-75(78-73)53-41-43-63(82-62-35-14-10-32-58(62)70-66(82)44-42-57-56-31-11-17-40-69(56)83-72(57)70)59(47-53)52-27-18-25-50(45-52)51-26-19-30-55(46-51)81-65-37-16-13-34-61(65)76-60-33-12-15-36-64(60)80(54-28-8-3-9-29-54)67-38-20-39-68(81)71(67)76/h1-47H
• InChIKey: FTARMVUXNYWACI-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.12
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155785459) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c(-c4cccc(-c5cccc(N6c7ccccc7B7c8ccccc8N(c8ccccc8)c8cccc6c87)c5)c4)c3)n2)cc1.

What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is FTARMVUXNYWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H47BN6S/c1-4-21-48(22-5-1)73-77-74(49-23-6-2-7-24-49)79-75(78-73)53-41-43-63(82-62-35-14-10-32-58(62)70-66(82)44-42-57-56-31-11-17-40-69(56)83-72(57)70)59(47-53)52-27-18-25-50(45-52)51-26-19-30-55(46-51)81-65-37-16-13-34-61(65)76-60-33-12-15-36-64(60)80(54-28-8-3-9-29-54)67-38-20-39-68(81)71(67)76/h1-47H.

What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1075.12 g/mol, XLogP of 17.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155785459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).