25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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

C66H61BN2SSi — CID 163608273

About 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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,11,11-triphenyl-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 163608273) has the molecular formula C66H61BN2SSi and a molecular weight of 953.19 g/mol. Its IUPAC name is 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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,11,11-triphenyl-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: 163608273
• Molecular Formula: C66H61BN2SSi
• Molecular Weight: 953.19 g/mol
• Exact Mass: 952.44
• IUPAC Name: 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2cc(C(C)(C)C)ccc2S3)-c2ccccc2[Si]5(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C66H61BN2SSi/c1-64(2,3)44-29-34-48(35-30-44)68(47-21-13-10-14-22-47)50-40-58-63-60(41-50)70-59-38-33-46(66(7,8)9)39-56(59)67(63)55-42-54-53-27-19-20-28-61(53)71(51-23-15-11-16-24-51,52-25-17-12-18-26-52)62(54)43-57(55)69(58)49-36-31-45(32-37-49)65(4,5)6/h10-43H,1-9H3
• InChIKey: DARMAIAXHOZGIA-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.19
LogP ≤ 5	13.17
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,11,11-triphenyl-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,11,11-triphenyl-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 163608273) is 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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,11,11-triphenyl-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,11,11-triphenyl-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 CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2cc(C(C)(C)C)ccc2S3)-c2ccccc2[Si]5(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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 DARMAIAXHOZGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61BN2SSi/c1-64(2,3)44-29-34-48(35-30-44)68(47-21-13-10-14-22-47)50-40-58-63-60(41-50)70-59-38-33-46(66(7,8)9)39-56(59)67(63)55-42-54-53-27-19-20-28-61(53)71(51-23-15-11-16-24-51,52-25-17-12-18-26-52)62(54)43-57(55)69(58)49-36-31-45(32-37-49)65(4,5)6/h10-43H,1-9H3.

What are the key properties of 25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-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,11,11-triphenyl-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 953.19 g/mol, XLogP of 13.17, 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,11,11-triphenyl-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 163608273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).