6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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

C100H79BN4Se2 — CID 176720633

About 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 176720633) has the molecular formula C100H79BN4Se2 and a molecular weight of 1527.63 g/mol. Its IUPAC name is 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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: 176720633
• Molecular Formula: C100H79BN4Se2
• Molecular Weight: 1527.63 g/mol
• Exact Mass: 1528.61
• IUPAC Name: 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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(-c4cccc(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/C100H79BN4Se2/c1-98(2,3)68-40-30-39-66(53-68)67-54-87-93-88(55-67)105(95-79(64-35-18-12-19-36-64)58-70(100(7,8)9)59-80(95)65-37-20-13-21-38-65)86-61-72(103-84-46-27-23-42-74(84)92-76-44-25-29-48-90(76)107-97(92)103)50-52-82(86)101(93)81-51-49-71(102-83-45-26-22-41-73(83)91-75-43-24-28-47-89(75)106-96(91)102)60-85(81)104(87)94-77(62-31-14-10-15-32-62)56-69(99(4,5)6)57-78(94)63-33-16-11-17-34-63/h10-61H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,60D,61D
• InChIKey: RTGAVZGAOSDJMU-HIFAJXKJSA-N
• XLogP: 24.61
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.63
LogP ≤ 5	24.61
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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 176720633) is 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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(-c4cccc(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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 RTGAVZGAOSDJMU-HIFAJXKJSA-N. The full InChI is InChI=1S/C100H79BN4Se2/c1-98(2,3)68-40-30-39-66(53-68)67-54-87-93-88(55-67)105(95-79(64-35-18-12-19-36-64)58-70(100(7,8)9)59-80(95)65-37-20-13-21-38-65)86-61-72(103-84-46-27-23-42-74(84)92-76-44-25-29-48-90(76)107-97(92)103)50-52-82(86)101(93)81-51-49-71(102-83-45-26-22-41-73(83)91-75-43-24-28-47-89(75)106-96(91)102)60-85(81)104(87)94-77(62-31-14-10-15-32-62)56-69(99(4,5)6)57-78(94)63-33-16-11-17-34-63/h10-61H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,60D,61D.

What are the key properties of 6-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 1527.63 g/mol, XLogP of 24.61, 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)-11-(3-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 176720633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).