17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

C189H190B3N9S3 — CID 163889443

About 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene

17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (PubChem CID 163889443) has the molecular formula C189H190B3N9S3 and a molecular weight of 2716.30 g/mol. Its IUPAC name is 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

• Compound Name: 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• PubChem CID: 163889443
• Molecular Formula: C189H190B3N9S3
• Molecular Weight: 2716.30 g/mol
• Exact Mass: 2714.46
• IUPAC Name: 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
• SMILES: CC(C)(C)c1ccc(-c2nc3c(s2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2nc3c(s2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cccc4c2B3c2cc(C(C)(C)C)ccc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nc3c(s2)N(c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C65H54BN3S.C63H74BN3S.C61H62BN3S/c1-64(2,3)48-38-36-47(37-39-48)62-67-61-63(70-62)69(60-52(45-26-15-9-16-27-45)32-20-33-53(60)46-28-17-10-18-29-46)57-35-21-34-56-58(57)66(61)54-42-49(65(4,5)6)40-41-55(54)68(56)59-50(43-22-11-7-12-23-43)30-19-31-51(59)44-24-13-8-14-25-44;1-58(2,3)41-23-19-39(20-24-41)48-35-44(61(10,11)12)29-33-50(48)67-53-38-46(63(16,17)18)37-52-54(53)64(55-57(67)68-56(65-55)40-21-25-42(26-22-40)59(4,5)6)49-36-45(62(13,14)15)30-34-51(49)66(52)47-31-27-43(28-32-47)60(7,8)9;1-58(2,3)42-28-26-41(27-29-42)56-63-55-57(66-56)65(54-47(39-20-15-13-16-21-39)24-19-25-48(54)40-22-17-14-18-23-40)52-38-45(61(10,11)12)37-51-53(52)62(55)49-36-44(60(7,8)9)32-35-50(49)64(51)46-33-30-43(31-34-46)59(4,5)6/h7-42H,1-6H3;19-38H,1-18H3;13-38H,1-12H3
• InChIKey: QAHSCVRQFPCMMI-UHFFFAOYSA-N
• XLogP: 47.92
• TPSA: 58.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2716.30
LogP ≤ 5	47.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The IUPAC name of 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene (CID 163889443) is 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene.

What is the SMILES notation for 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The canonical SMILES for 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is CC(C)(C)c1ccc(-c2nc3c(s2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2nc3c(s2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cccc4c2B3c2cc(C(C)(C)C)ccc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nc3c(s2)N(c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

The InChIKey is QAHSCVRQFPCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H54BN3S.C63H74BN3S.C61H62BN3S/c1-64(2,3)48-38-36-47(37-39-48)62-67-61-63(70-62)69(60-52(45-26-15-9-16-27-45)32-20-33-53(60)46-28-17-10-18-29-46)57-35-21-34-56-58(57)66(61)54-42-49(65(4,5)6)40-41-55(54)68(56)59-50(43-22-11-7-12-23-43)30-19-31-51(59)44-24-13-8-14-25-44;1-58(2,3)41-23-19-39(20-24-41)48-35-44(61(10,11)12)29-33-50(48)67-53-38-46(63(16,17)18)37-52-54(53)64(55-57(67)68-56(65-55)40-21-25-42(26-22-40)59(4,5)6)49-36-45(62(13,14)15)30-34-51(49)66(52)47-31-27-43(28-32-47)60(7,8)9;1-58(2,3)42-28-26-41(27-29-42)56-63-55-57(66-56)65(54-47(39-20-15-13-16-21-39)24-19-25-48(54)40-22-17-14-18-23-40)52-38-45(61(10,11)12)37-51-53(52)62(55)49-36-44(60(7,8)9)32-35-50(49)64(51)46-33-30-43(31-34-46)59(4,5)6/h7-42H,1-6H3;19-38H,1-18H3;13-38H,1-12H3.

What are the key properties of 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene?

17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene has a molecular weight of 2716.30 g/mol, XLogP of 47.92, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-4,13-bis(4-tert-butylphenyl)-7-(2,6-diphenylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;10,17-ditert-butyl-7-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,13-bis(4-tert-butylphenyl)-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 163889443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).