17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene

C86H53BN4S2 — CID 176851243

About 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene

17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene (PubChem CID 176851243) has the molecular formula C86H53BN4S2 and a molecular weight of 1217.34 g/mol. Its IUPAC name is 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene
• PubChem CID: 176851243
• Molecular Formula: C86H53BN4S2
• Molecular Weight: 1217.34 g/mol
• Exact Mass: 1216.38
• IUPAC Name: 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4c3c2cc2c4sc3ccccc32)cc1
• InChI: InChI=1S/C86H53BN4S2/c1-5-25-54(26-6-1)60-38-23-39-61(55-27-7-2-8-28-55)81(60)90-76-49-47-59(89-74-44-20-15-35-66(74)67-36-16-21-45-75(67)89)52-71(76)87-80-77(90)53-69-68-37-17-22-46-78(68)92-85(69)84(80)91(82-62(56-29-9-3-10-30-56)40-24-41-63(82)57-31-11-4-12-32-57)83-70-51-58(48-50-79(70)93-86(83)87)88-72-42-18-13-33-64(72)65-34-14-19-43-73(65)88/h1-53H
• InChIKey: VQBKBBMYVVKXFL-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.34
LogP ≤ 5	22.21
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 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene?

The IUPAC name of 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene (CID 176851243) is 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene.

What is the SMILES notation for 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene?

The canonical SMILES for 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4sc5ccc(-n6c7ccccc7c7ccccc76)cc5c4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4c3c2cc2c4sc3ccccc32)cc1.

What is the InChIKey of 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene?

The InChIKey is VQBKBBMYVVKXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H53BN4S2/c1-5-25-54(26-6-1)60-38-23-39-61(55-27-7-2-8-28-55)81(60)90-76-49-47-59(89-74-44-20-15-35-66(74)67-36-16-21-45-75(67)89)52-71(76)87-80-77(90)53-69-68-37-17-22-46-78(68)92-85(69)84(80)91(82-62(56-29-9-3-10-30-56)40-24-41-63(82)57-31-11-4-12-32-57)83-70-51-58(48-50-79(70)93-86(83)87)88-72-42-18-13-33-64(72)65-34-14-19-43-73(65)88/h1-53H.

What are the key properties of 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene?

17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene has a molecular weight of 1217.34 g/mol, XLogP of 22.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17,26-di(carbazol-9-yl)-13,30-bis(2,6-diphenylphenyl)-3,22-dithia-13,30-diaza-20-boraoctacyclo[18.10.1.02,10.04,9.012,31.014,19.021,29.023,28]hentriaconta-1,4,6,8,10,12(31),14(19),15,17,21(29),23(28),24,26-tridecaene is sourced from PubChem (CID 176851243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).