25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine

C70H72BN3S — CID 167384863

About 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine

25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine (PubChem CID 167384863) has the molecular formula C70H72BN3S and a molecular weight of 998.25 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine
• PubChem CID: 167384863
• Molecular Formula: C70H72BN3S
• Molecular Weight: 998.25 g/mol
• Exact Mass: 997.55
• IUPAC Name: 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C70H72BN3S/c1-66(2,3)46-29-33-51(34-30-46)73-60-41-52(72(49-25-19-15-20-26-49)50-27-21-16-22-28-50)42-61-64(60)71(63-54-43-55-56(44-62(54)75-65(63)73)70(12,13)38-37-69(55,10)11)57-40-48(68(7,8)9)32-36-59(57)74(61)58-35-31-47(67(4,5)6)39-53(58)45-23-17-14-18-24-45/h14-36,39-44H,37-38H2,1-13H3
• InChIKey: WNDVZQABXALQPN-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.25
LogP ≤ 5	18.36
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 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine?

The IUPAC name of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine (CID 167384863) is 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccccc3)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine?

The InChIKey is WNDVZQABXALQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72BN3S/c1-66(2,3)46-29-33-51(34-30-46)73-60-41-52(72(49-25-19-15-20-26-49)50-27-21-16-22-28-50)42-61-64(60)71(63-54-43-55-56(44-62(54)75-65(63)73)70(12,13)38-37-69(55,10)11)57-40-48(68(7,8)9)32-36-59(57)74(61)58-35-31-47(67(4,5)6)39-53(58)45-23-17-14-18-24-45/h14-36,39-44H,37-38H2,1-13H3.

What are the key properties of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine?

25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine has a molecular weight of 998.25 g/mol, XLogP of 18.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-N,N-diphenyl-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(28),17,19,22(27),23,25-decaen-18-amine is sourced from PubChem (CID 167384863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).