4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine

C76H86BN3S — CID 164841879

About 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine

4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine (PubChem CID 164841879) has the molecular formula C76H86BN3S and a molecular weight of 1084.42 g/mol. Its IUPAC name is 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine
• PubChem CID: 164841879
• Molecular Formula: C76H86BN3S
• Molecular Weight: 1084.42 g/mol
• Exact Mass: 1083.66
• IUPAC Name: 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(C2=CCC(C(C)(C)C)C=C2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2c(ccc4c2sc2ccc(C(C)(C)C)cc24)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C76H86BN3S/c1-70(2,3)48-25-31-53(32-26-48)78(54-33-27-49(28-34-54)71(4,5)6)55-45-63-66-64(46-55)80-68-59(75(16)39-21-22-40-76(75,80)17)43-52(74(13,14)15)44-60(68)77(66)67-62(37-35-56-58-42-51(73(10,11)12)30-38-65(58)81-69(56)67)79(63)61-36-29-50(72(7,8)9)41-57(61)47-23-19-18-20-24-47/h18-20,23-27,29-38,41-46,49H,21-22,28,39-40H2,1-17H3
• InChIKey: OGCWPZAZMMLCFB-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.42
LogP ≤ 5	19.91
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 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine?

The IUPAC name of 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine (CID 164841879) is 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine.

What is the SMILES notation for 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine?

The canonical SMILES for 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine is CC(C)(C)c1ccc(N(C2=CCC(C(C)(C)C)C=C2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2c(ccc4c2sc2ccc(C(C)(C)C)cc24)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine?

The InChIKey is OGCWPZAZMMLCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86BN3S/c1-70(2,3)48-25-31-53(32-26-48)78(54-33-27-49(28-34-54)71(4,5)6)55-45-63-66-64(46-55)80-68-59(75(16)39-21-22-40-76(75,80)17)43-52(74(13,14)15)44-60(68)77(66)67-62(37-35-56-58-42-51(73(10,11)12)30-38-65(58)81-69(56)67)79(63)61-36-29-50(72(7,8)9)41-57(61)47-23-19-18-20-24-47/h18-20,23-27,29-38,41-46,49H,21-22,28,39-40H2,1-17H3.

What are the key properties of 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine?

4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine has a molecular weight of 1084.42 g/mol, XLogP of 19.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,26-ditert-butyl-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-30-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24(29),25,27-dodecaen-16-amine is sourced from PubChem (CID 164841879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).