7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine

C70H72BN3S — CID 167384323

About 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine

7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine (PubChem CID 167384323) has the molecular formula C70H72BN3S and a molecular weight of 998.25 g/mol. Its IUPAC name is 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine
• PubChem CID: 167384323
• Molecular Formula: C70H72BN3S
• Molecular Weight: 998.25 g/mol
• Exact Mass: 997.55
• IUPAC Name: 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C70H72BN3S/c1-66(2,3)46-29-33-51(34-30-46)73-58-43-52(72(49-25-19-15-20-26-49)50-27-21-16-22-28-50)44-59-62(58)71(56-36-35-55-61(64(56)73)70(12,13)40-39-69(55,10)11)65-63(54-42-48(68(7,8)9)32-38-60(54)75-65)74(59)57-37-31-47(67(4,5)6)41-53(57)45-23-17-14-18-24-45/h14-38,41-44H,39-40H2,1-13H3
• InChIKey: SKHZSJHIGBDSAA-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 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine?

The IUPAC name of 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine (CID 167384323) is 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine?

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

What are the key properties of 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine?

7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-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 7-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-N,N-diphenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaen-14-amine is sourced from PubChem (CID 167384323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).