6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole

C104H87BN4Se2 — CID 176720593

About 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole

6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole (PubChem CID 176720593) has the molecular formula C104H87BN4Se2 and a molecular weight of 1583.73 g/mol. Its IUPAC name is 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole.

Molecular Properties

• Compound Name: 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole
• PubChem CID: 176720593
• Molecular Formula: C104H87BN4Se2
• Molecular Weight: 1583.73 g/mol
• Exact Mass: 1584.67
• IUPAC Name: 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole
• SMILES: [2H]c1c([2H])c(-n2c3[se]c4c([2H])c([2H])c([2H])c([2H])c4c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5[se]c6c([2H])c([2H])c([2H])c([2H])c6c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C104H87BN4Se2/c1-101(2,3)70-53-68(54-71(57-70)102(4,5)6)69-55-90-96-91(56-69)109(98-82(66-37-21-15-22-38-66)60-73(104(10,11)12)61-83(98)67-39-23-16-24-40-67)89-63-75(107-87-46-30-26-42-77(87)95-79-44-28-32-48-93(79)111-100(95)107)50-52-85(89)105(96)84-51-49-74(106-86-45-29-25-41-76(86)94-78-43-27-31-47-92(78)110-99(94)106)62-88(84)108(90)97-80(64-33-17-13-18-34-64)58-72(103(7,8)9)59-81(97)65-35-19-14-20-36-65/h13-63H,1-12H3/i25D,26D,27D,28D,29D,30D,31D,32D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,62D,63D
• InChIKey: XIBJPPYIGFFDNA-DHYFJIKSSA-N
• XLogP: 25.91
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.73
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole?

The IUPAC name of 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole (CID 176720593) is 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole.

What is the SMILES notation for 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole?

The canonical SMILES for 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole is [2H]c1c([2H])c(-n2c3[se]c4c([2H])c([2H])c([2H])c([2H])c4c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5[se]c6c([2H])c([2H])c([2H])c([2H])c6c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole?

The InChIKey is XIBJPPYIGFFDNA-DHYFJIKSSA-N. The full InChI is InChI=1S/C104H87BN4Se2/c1-101(2,3)70-53-68(54-71(57-70)102(4,5)6)69-55-90-96-91(56-69)109(98-82(66-37-21-15-22-38-66)60-73(104(10,11)12)61-83(98)67-39-23-16-24-40-67)89-63-75(107-87-46-30-26-42-77(87)95-79-44-28-32-48-93(79)111-100(95)107)50-52-85(89)105(96)84-51-49-74(106-86-45-29-25-41-76(86)94-78-43-27-31-47-92(78)110-99(94)106)62-88(84)108(90)97-80(64-33-17-13-18-34-64)58-72(103(7,8)9)59-81(97)65-35-19-14-20-36-65/h13-63H,1-12H3/i25D,26D,27D,28D,29D,30D,31D,32D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,62D,63D.

What are the key properties of 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole?

6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole has a molecular weight of 1583.73 g/mol, XLogP of 25.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,3,4,7,8,9,10-octadeuterio-[1]benzoselenolo[2,3-b]indole is sourced from PubChem (CID 176720593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).