17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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

C162H192B3N9S3 — CID 163968435

About 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 163968435) has the molecular formula C162H192B3N9S3 and a molecular weight of 2394.02 g/mol. Its IUPAC name is 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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: 163968435
• Molecular Formula: C162H192B3N9S3
• Molecular Weight: 2394.02 g/mol
• Exact Mass: 2392.47
• IUPAC Name: 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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: Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C58H72BN3S.C54H64BN3S.C50H56BN3S/c1-35-26-47-49-48(27-35)62(44-32-41(57(14,15)16)29-42(33-44)58(17,18)19)52-50(60-51(63-52)36-20-22-37(23-21-36)53(2,3)4)59(49)45-34-38(54(5,6)7)24-25-46(45)61(47)43-30-39(55(8,9)10)28-40(31-43)56(11,12)13;1-33-27-44-46-45(28-33)58(41-30-38(53(11,12)13)29-39(31-41)54(14,15)16)49-47(56-48(59-49)34-17-19-35(20-18-34)50(2,3)4)55(46)42-32-37(52(8,9)10)23-26-43(42)57(44)40-24-21-36(22-25-40)51(5,6)7;1-31-28-41-43-42(29-31)54(38-25-20-35(21-26-38)49(8,9)10)46-44(52-45(55-46)32-14-16-33(17-15-32)47(2,3)4)51(43)39-30-36(50(11,12)13)22-27-40(39)53(41)37-23-18-34(19-24-37)48(5,6)7/h20-34H,1-19H3;17-32H,1-16H3;14-30H,1-13H3
• InChIKey: SNWJNWFWGCRHKE-UHFFFAOYSA-N
• XLogP: 41.07
• TPSA: 58.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.02
LogP ≤ 5	41.07
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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 163968435) is 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc(-c4ccc(C(C)(C)C)cc4)nc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 SNWJNWFWGCRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72BN3S.C54H64BN3S.C50H56BN3S/c1-35-26-47-49-48(27-35)62(44-32-41(57(14,15)16)29-42(33-44)58(17,18)19)52-50(60-51(63-52)36-20-22-37(23-21-36)53(2,3)4)59(49)45-34-38(54(5,6)7)24-25-46(45)61(47)43-30-39(55(8,9)10)28-40(31-43)56(11,12)13;1-33-27-44-46-45(28-33)58(41-30-38(53(11,12)13)29-39(31-41)54(14,15)16)49-47(56-48(59-49)34-17-19-35(20-18-34)50(2,3)4)55(46)42-32-37(52(8,9)10)23-26-43(42)57(44)40-24-21-36(22-25-40)51(5,6)7;1-31-28-41-43-42(29-31)54(38-25-20-35(21-26-38)49(8,9)10)46-44(52-45(55-46)32-14-16-33(17-15-32)47(2,3)4)51(43)39-30-36(50(11,12)13)22-27-40(39)53(41)37-23-18-34(19-24-37)48(5,6)7/h20-34H,1-19H3;17-32H,1-16H3;14-30H,1-13H3.

What are the key properties of 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 2394.02 g/mol, XLogP of 41.07, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-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(3,5-ditert-butylphenyl)-10-methyl-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-4,7,13-tris(4-tert-butylphenyl)-10-methyl-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 163968435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).