4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline

C72H68BN3S — CID 167372434

About 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline

4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline (PubChem CID 167372434) has the molecular formula C72H68BN3S and a molecular weight of 1018.24 g/mol. Its IUPAC name is 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline.

Molecular Properties

• Compound Name: 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline
• PubChem CID: 167372434
• Molecular Formula: C72H68BN3S
• Molecular Weight: 1018.24 g/mol
• Exact Mass: 1017.52
• IUPAC Name: 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccccc3N4c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3ccccc3)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H68BN3S/c1-69(2,3)49-35-37-61(54(41-49)47-25-15-11-16-26-47)76-64-43-50(70(4,5)6)42-63-67(64)73(66-56-45-57-58(46-65(56)77-68(66)76)72(9,10)40-39-71(57,7)8)59-33-23-24-34-62(59)75(63)60-38-36-53(44-55(60)48-27-17-12-18-28-48)74(51-29-19-13-20-30-51)52-31-21-14-22-32-52/h11-38,41-46H,39-40H2,1-10H3
• InChIKey: XTIJARXKTNKOPD-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.24
LogP ≤ 5	18.73
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 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline?

The IUPAC name of 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline (CID 167372434) is 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline.

What is the SMILES notation for 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline?

The canonical SMILES for 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccccc3N4c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3ccccc3)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline?

The InChIKey is XTIJARXKTNKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H68BN3S/c1-69(2,3)49-35-37-61(54(41-49)47-25-15-11-16-26-47)76-64-43-50(70(4,5)6)42-63-67(64)73(66-56-45-57-58(46-65(56)77-68(66)76)72(9,10)40-39-71(57,7)8)59-33-23-24-34-62(59)75(63)60-38-36-53(44-55(60)48-27-17-12-18-28-48)74(51-29-19-13-20-30-51)52-31-21-14-22-32-52/h11-38,41-46H,39-40H2,1-10H3.

What are the key properties of 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline?

4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline has a molecular weight of 1018.24 g/mol, XLogP of 18.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-tert-butyl-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22,24,26-decaen-21-yl]-N,N,3-triphenylaniline is sourced from PubChem (CID 167372434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).