17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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

C71H73BN4S — CID 163959095

About 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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 163959095) has the molecular formula C71H73BN4S and a molecular weight of 1025.27 g/mol. Its IUPAC name is 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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: 163959095
• Molecular Formula: C71H73BN4S
• Molecular Weight: 1025.27 g/mol
• Exact Mass: 1024.56
• IUPAC Name: 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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(-c2ccc(-c3nc4c(s3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C71H73BN4S/c1-67(2,3)47-30-28-45(29-31-47)44-24-26-46(27-25-44)65-73-64-66(77-65)76(53-39-50(70(10,11)12)38-51(40-53)71(13,14)15)62-43-54(75-58-22-18-16-20-55(58)56-21-17-19-23-59(56)75)42-61-63(62)72(64)57-41-49(69(7,8)9)34-37-60(57)74(61)52-35-32-48(33-36-52)68(4,5)6/h16-43H,1-15H3
• InChIKey: CPBSRXRPWJRLBS-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.27
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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 163959095) is 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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(-c2ccc(-c3nc4c(s3)N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3cc(C(C)(C)C)ccc3N5c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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 CPBSRXRPWJRLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H73BN4S/c1-67(2,3)47-30-28-45(29-31-47)44-24-26-46(27-25-44)65-73-64-66(77-65)76(53-39-50(70(10,11)12)38-51(40-53)71(13,14)15)62-43-54(75-58-22-18-16-20-55(58)56-21-17-19-23-59(56)75)42-61-63(62)72(64)57-41-49(69(7,8)9)34-37-60(57)74(61)52-35-32-48(33-36-52)68(4,5)6/h16-43H,1-15H3.

What are the key properties of 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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 1025.27 g/mol, XLogP of 18.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13-(4-tert-butylphenyl)-4-[4-(4-tert-butylphenyl)phenyl]-10-carbazol-9-yl-7-(3,5-ditert-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 163959095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).