25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene

C82H77BN4S2 — CID 176626844

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene (PubChem CID 176626844) has the molecular formula C82H77BN4S2 and a molecular weight of 1193.49 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene
• PubChem CID: 176626844
• Molecular Formula: C82H77BN4S2
• Molecular Weight: 1193.49 g/mol
• Exact Mass: 1192.57
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3sc3ccccc32)cc1
• InChI: InChI=1S/C82H77BN4S2/c1-78(2,3)48-28-35-53(36-29-48)84-67-45-55(85-62-25-19-16-22-56(62)57-23-17-20-26-63(57)85)46-68-73(67)83(77-75(61-44-52(82(13,14)15)34-41-71(61)89-77)86(68)54-37-30-49(31-38-54)79(4,5)6)74-69(84)47-66(72-58-24-18-21-27-70(58)88-76(72)74)87-64-39-32-50(80(7,8)9)42-59(64)60-43-51(81(10,11)12)33-40-65(60)87/h16-47H,1-15H3
• InChIKey: JPOHIVDTLIOJMF-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.49
LogP ≤ 5	22.03
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)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene (CID 176626844) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3sc5ccc(C(C)(C)C)cc5c3N4c3ccc(C(C)(C)C)cc3)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3sc3ccccc32)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene?

The InChIKey is JPOHIVDTLIOJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H77BN4S2/c1-78(2,3)48-28-35-53(36-29-48)84-67-45-55(85-62-25-19-16-22-56(62)57-23-17-20-26-63(57)85)46-68-73(67)83(77-75(61-44-52(82(13,14)15)34-41-71(61)89-77)86(68)54-37-30-49(31-38-54)79(4,5)6)74-69(84)47-66(72-58-24-18-21-27-70(58)88-76(72)74)87-64-39-32-50(80(7,8)9)42-59(64)60-43-51(81(10,11)12)33-40-65(60)87/h16-47H,1-15H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene has a molecular weight of 1193.49 g/mol, XLogP of 22.03, 4 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)-18-carbazol-9-yl-12-(3,6-ditert-butylcarbazol-9-yl)-4,29-dithia-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-tridecaene is sourced from PubChem (CID 176626844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).