25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine

C68H65BN2SSi — CID 163608274

About 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine

25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine (PubChem CID 163608274) has the molecular formula C68H65BN2SSi and a molecular weight of 981.25 g/mol. Its IUPAC name is 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine
• PubChem CID: 163608274
• Molecular Formula: C68H65BN2SSi
• Molecular Weight: 981.25 g/mol
• Exact Mass: 980.47
• IUPAC Name: 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2cc(C(C)(C)C)ccc2S3)-c2ccccc2[Si]5(c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C68H65BN2SSi/c1-44-26-36-58(45(2)38-44)70(49-32-27-46(28-33-49)66(3,4)5)51-40-60-65-62(41-51)72-61-37-31-48(68(9,10)11)39-57(61)69(65)56-42-55-54-24-18-19-25-63(54)73(52-20-14-12-15-21-52,53-22-16-13-17-23-53)64(55)43-59(56)71(60)50-34-29-47(30-35-50)67(6,7)8/h12-43H,1-11H3
• InChIKey: RRPXTWAWCKYYHR-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.25
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The IUPAC name of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine (CID 163608274) is 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The canonical SMILES for 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2cc(C(C)(C)C)ccc2S3)-c2ccccc2[Si]5(c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The InChIKey is RRPXTWAWCKYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65BN2SSi/c1-44-26-36-58(45(2)38-44)70(49-32-27-46(28-33-49)66(3,4)5)51-40-60-65-62(41-51)72-61-37-31-48(68(9,10)11)39-57(61)69(65)56-42-55-54-24-18-19-25-63(54)73(52-20-14-12-15-21-52,53-22-16-13-17-23-53)64(55)43-59(56)71(60)50-34-29-47(30-35-50)67(6,7)8/h12-43H,1-11H3.

What are the key properties of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine has a molecular weight of 981.25 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-11,11-diphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine is sourced from PubChem (CID 163608274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).