15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine

C80H80BN3S — CID 174142447

About 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine

15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine (PubChem CID 174142447) has the molecular formula C80H80BN3S and a molecular weight of 1126.42 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine
• PubChem CID: 174142447
• Molecular Formula: C80H80BN3S
• Molecular Weight: 1126.42 g/mol
• Exact Mass: 1125.62
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine
• SMILES: CC1CC2CC(C)CC(c3ccc4c(c3)-c3cc(N(c5ccccc5)c5ccccc5)cc5c3B(c3sc6cc7ccccc7cc6c3N5c3ccc(C(C)(C)C)cc3-c3ccccc3)N4c3ccc(C45CCC(CC(C)C4)C(C)C5)cc3)(C1)C2
• InChI: InChI=1S/C80H80BN3S/c1-51-37-55-38-52(2)48-80(47-51,50-55)62-30-34-72-68(43-62)69-44-66(82(63-23-13-9-14-24-63)64-25-15-10-16-26-64)45-73-75(69)81(84(72)65-31-27-60(28-32-65)79-36-35-57(54(4)49-79)39-53(3)46-79)77-76(70-40-58-21-17-18-22-59(58)41-74(70)85-77)83(73)71-33-29-61(78(5,6)7)42-67(71)56-19-11-8-12-20-56/h8-34,40-45,51-55,57H,35-39,46-50H2,1-7H3
• InChIKey: IVMPREDUWROKGE-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.42
LogP ≤ 5	21.40
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 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine (CID 174142447) is 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine is CC1CC2CC(C)CC(c3ccc4c(c3)-c3cc(N(c5ccccc5)c5ccccc5)cc5c3B(c3sc6cc7ccccc7cc6c3N5c3ccc(C(C)(C)C)cc3-c3ccccc3)N4c3ccc(C45CCC(CC(C)C4)C(C)C5)cc3)(C1)C2.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine?

The InChIKey is IVMPREDUWROKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H80BN3S/c1-51-37-55-38-52(2)48-80(47-51,50-55)62-30-34-72-68(43-62)69-44-66(82(63-23-13-9-14-24-63)64-25-15-10-16-26-64)45-73-75(69)81(84(72)65-31-27-60(28-32-65)79-36-35-57(54(4)49-79)39-53(3)46-79)77-76(70-40-58-21-17-18-22-59(58)41-74(70)85-77)83(73)71-33-29-61(78(5,6)7)42-67(71)56-19-11-8-12-20-56/h8-34,40-45,51-55,57H,35-39,46-50H2,1-7H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine?

15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine has a molecular weight of 1126.42 g/mol, XLogP of 21.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-23-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-27-[4-(3,6-dimethyl-1-bicyclo[3.2.2]nonanyl)phenyl]-N,N-diphenyl-3-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6,8,10,12,16,18,20(28),21(26),22,24-dodecaen-18-amine is sourced from PubChem (CID 174142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).