6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

C71H75BN4S — CID 177263959

About 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 177263959) has the molecular formula C71H75BN4S and a molecular weight of 1027.29 g/mol. Its IUPAC name is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• PubChem CID: 177263959
• Molecular Formula: C71H75BN4S
• Molecular Weight: 1027.29 g/mol
• Exact Mass: 1026.58
• IUPAC Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cccc(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Sc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c21
• InChI: InChI=1S/C71H75BN4S/c1-42(2)51-24-20-25-52(43(3)4)64(51)76-65-53(26-21-27-56(65)73-67(76)44-22-18-17-19-23-44)45-36-59-63-60(37-45)75-58-35-31-48(70(11,12)13)40-61(58)77-62-41-49(71(14,15)16)39-55(66(62)75)72(63)54-38-47(69(8,9)10)30-34-57(54)74(59)50-32-28-46(29-33-50)68(5,6)7/h17-43H,1-16H3
• InChIKey: SNXGDOCAILVFPH-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.29
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 177263959) is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cccc(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Sc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c21.

What is the InChIKey of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is SNXGDOCAILVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H75BN4S/c1-42(2)51-24-20-25-52(43(3)4)64(51)76-65-53(26-21-27-56(65)73-67(76)44-22-18-17-19-23-44)45-36-59-63-60(37-45)75-58-35-31-48(70(11,12)13)40-61(58)77-62-41-49(71(14,15)16)39-55(66(62)75)72(63)54-38-47(69(8,9)10)30-34-57(54)74(59)50-32-28-46(29-33-50)68(5,6)7/h17-43H,1-16H3.

What are the key properties of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 1027.29 g/mol, XLogP of 18.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 177263959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).