25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine

C82H79BN4OS — CID 176626901

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine (PubChem CID 176626901) has the molecular formula C82H79BN4OS and a molecular weight of 1179.44 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine
• PubChem CID: 176626901
• Molecular Formula: C82H79BN4OS
• Molecular Weight: 1179.44 g/mol
• Exact Mass: 1178.61
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3oc3ccccc32)cc1
• InChI: InChI=1S/C82H79BN4OS/c1-78(2,3)50-30-37-57(38-31-50)85-67-47-59(84(55-24-18-16-19-25-55)56-26-20-17-21-27-56)48-68-73(67)83(77-75(63-46-54(82(13,14)15)36-43-71(63)89-77)86(68)58-39-32-51(33-40-58)79(4,5)6)74-69(85)49-66(72-60-28-22-23-29-70(60)88-76(72)74)87-64-41-34-52(80(7,8)9)44-61(64)62-45-53(81(10,11)12)35-42-65(62)87/h16-49H,1-15H3
• InChIKey: XRHHXIYIVUVALF-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 27.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.44
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine (CID 176626901) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3oc3ccccc32)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

The InChIKey is XRHHXIYIVUVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H79BN4OS/c1-78(2,3)50-30-37-57(38-31-50)85-67-47-59(84(55-24-18-16-19-25-55)56-26-20-17-21-27-56)48-68-73(67)83(77-75(63-46-54(82(13,14)15)36-43-71(63)89-77)86(68)58-39-32-51(33-40-58)79(4,5)6)74-69(85)49-66(72-60-28-22-23-29-70(60)88-76(72)74)87-64-41-34-52(80(7,8)9)44-61(64)62-45-53(81(10,11)12)35-42-65(62)87/h16-49H,1-15H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine has a molecular weight of 1179.44 g/mol, XLogP of 21.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4-oxa-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-18-amine is sourced from PubChem (CID 176626901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).