27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene

C86H80BN3S2 — CID 176851262

About 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene

27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene (PubChem CID 176851262) has the molecular formula C86H80BN3S2 and a molecular weight of 1230.55 g/mol. Its IUPAC name is 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene.

Molecular Properties

• Compound Name: 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene
• PubChem CID: 176851262
• Molecular Formula: C86H80BN3S2
• Molecular Weight: 1230.55 g/mol
• Exact Mass: 1229.59
• IUPAC Name: 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5ccc(C(C)(C)C)cc5-c5ccc(C(C)(C)C)cc5)c5c3c2cc2c5sc3ccccc32)sc2ccc(C(C)(C)C)cc24)cc1
• InChI: InChI=1S/C86H80BN3S2/c1-82(2,3)53-32-28-51(29-33-53)62-44-55(84(7,8)9)36-40-71(62)89-74-48-65-64-46-57(86(13,14)15)38-43-77(64)91-78(65)50-68(74)87-67-47-58(88-69-25-19-16-22-59(69)60-23-17-20-26-70(60)88)39-42-73(67)90(80-79(87)75(89)49-66-61-24-18-21-27-76(61)92-81(66)80)72-41-37-56(85(10,11)12)45-63(72)52-30-34-54(35-31-52)83(4,5)6/h16-50H,1-15H3
• InChIKey: DGUPXBSAKCCYPM-UHFFFAOYSA-N
• XLogP: 23.42
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.55
LogP ≤ 5	23.42
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 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The IUPAC name of 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene (CID 176851262) is 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene.

What is the SMILES notation for 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The canonical SMILES for 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc(-n6c7ccccc7c7ccccc76)ccc5N(c5ccc(C(C)(C)C)cc5-c5ccc(C(C)(C)C)cc5)c5c3c2cc2c5sc3ccccc32)sc2ccc(C(C)(C)C)cc24)cc1.

What is the InChIKey of 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

The InChIKey is DGUPXBSAKCCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80BN3S2/c1-82(2,3)53-32-28-51(29-33-53)62-44-55(84(7,8)9)36-40-71(62)89-74-48-65-64-46-57(86(13,14)15)38-43-77(64)91-78(65)50-68(74)87-67-47-58(88-69-25-19-16-22-59(69)60-23-17-20-26-70(60)88)39-42-73(67)90(80-79(87)75(89)49-66-61-24-18-21-27-76(61)92-81(66)80)72-41-37-56(85(10,11)12)45-63(72)52-30-34-54(35-31-52)83(4,5)6/h16-50H,1-15H3.

What are the key properties of 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene?

27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene has a molecular weight of 1230.55 g/mol, XLogP of 23.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,31-dithia-8,21-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.022,34.024,32.025,30]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),22,24(32),25(30),26,28,33-pentadecaene is sourced from PubChem (CID 176851262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).