12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole

C102H79BN4Se2 — CID 177109580

About 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole

12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole (PubChem CID 177109580) has the molecular formula C102H79BN4Se2 and a molecular weight of 1543.60 g/mol. Its IUPAC name is 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole
• PubChem CID: 177109580
• Molecular Formula: C102H79BN4Se2
• Molecular Weight: 1543.60 g/mol
• Exact Mass: 1544.56
• IUPAC Name: 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3ccc4c5ccccc5[se]c4c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5ccc6c7ccccc7[se]c6c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H79BN4Se2/c1-100(2,3)66-54-79(62-30-14-10-15-31-62)94(80(55-66)63-32-16-11-17-33-63)106-87-60-69(104-85-42-26-22-38-71(85)75-48-50-77-73-40-24-28-44-91(73)108-98(77)96(75)104)46-52-83(87)103-84-53-47-70(105-86-43-27-23-39-72(86)76-49-51-78-74-41-25-29-45-92(74)109-99(78)97(76)105)61-88(84)107(90-59-68(102(7,8)9)58-89(106)93(90)103)95-81(64-34-18-12-19-35-64)56-67(101(4,5)6)57-82(95)65-36-20-13-21-37-65/h10-61H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D,46D,47D,52D,53D,60D,61D
• InChIKey: LCQCXYBOALGMEP-KZGZEZNPSA-N
• XLogP: 25.25
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1543.60
LogP ≤ 5	25.25
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 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole?

The IUPAC name of 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole (CID 177109580) is 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole.

What is the SMILES notation for 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole?

The canonical SMILES for 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole is [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3ccc4c5ccccc5[se]c4c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5ccc6c7ccccc7[se]c6c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole?

The InChIKey is LCQCXYBOALGMEP-KZGZEZNPSA-N. The full InChI is InChI=1S/C102H79BN4Se2/c1-100(2,3)66-54-79(62-30-14-10-15-31-62)94(80(55-66)63-32-16-11-17-33-63)106-87-60-69(104-85-42-26-22-38-71(85)75-48-50-77-73-40-24-28-44-91(73)108-98(77)96(75)104)46-52-83(87)103-84-53-47-70(105-86-43-27-23-39-72(86)76-49-51-78-74-41-25-29-45-92(74)109-99(78)97(76)105)61-88(84)107(90-59-68(102(7,8)9)58-89(106)93(90)103)95-81(64-34-18-12-19-35-64)56-67(101(4,5)6)57-82(95)65-36-20-13-21-37-65/h10-61H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D,46D,47D,52D,53D,60D,61D.

What are the key properties of 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole?

12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole has a molecular weight of 1543.60 g/mol, XLogP of 25.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4-tetradeuterio-[1]benzoselenolo[2,3-a]carbazol-12-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-tetradeuterio-[1]benzoselenolo[2,3-a]carbazole is sourced from PubChem (CID 177109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).