23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene

C78H47BN4 — CID 168811800

About 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene

23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene (PubChem CID 168811800) has the molecular formula C78H47BN4 and a molecular weight of 1051.07 g/mol. Its IUPAC name is 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene.

Molecular Properties

• Compound Name: 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
• PubChem CID: 168811800
• Molecular Formula: C78H47BN4
• Molecular Weight: 1051.07 g/mol
• Exact Mass: 1050.39
• IUPAC Name: 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
• SMILES: c1ccc2c(c1)c1ccccc1c1cc3c4ccccc4c4ccccc4c4ccccc4n4c3c3c1n(c1ccccc21)-c1cc(-n2c5ccccc5c5ccccc52)ccc1B3c1ccc(-n2c3ccccc3c3ccccc32)cc1-4
• InChI: InChI=1S/C78H47BN4/c1-5-25-54-50(21-1)52-23-3-7-27-56(52)64-47-65-57-28-8-4-24-53(57)51-22-2-6-26-55(51)59-30-10-20-40-73(59)83-75-46-49(81-70-37-17-13-33-62(70)63-34-14-18-38-71(63)81)42-44-67(75)79-66-43-41-48(80-68-35-15-11-31-60(68)61-32-12-16-36-69(61)80)45-74(66)82(77(64)76(79)78(65)83)72-39-19-9-29-58(54)72/h1-47H
• InChIKey: RHUWQHMUEMJWMY-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.07
LogP ≤ 5	18.08
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 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene?

The IUPAC name of 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene (CID 168811800) is 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene.

What is the SMILES notation for 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene?

The canonical SMILES for 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene is c1ccc2c(c1)c1ccccc1c1cc3c4ccccc4c4ccccc4c4ccccc4n4c3c3c1n(c1ccccc21)-c1cc(-n2c5ccccc5c5ccccc52)ccc1B3c1ccc(-n2c3ccccc3c3ccccc32)cc1-4.

What is the InChIKey of 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene?

The InChIKey is RHUWQHMUEMJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47BN4/c1-5-25-54-50(21-1)52-23-3-7-27-56(52)64-47-65-57-28-8-4-24-53(57)51-22-2-6-26-55(51)59-30-10-20-40-73(59)83-75-46-49(81-70-37-17-13-33-62(70)63-34-14-18-38-71(63)81)42-44-67(75)79-66-43-41-48(80-68-35-15-11-31-60(68)61-32-12-16-36-69(61)80)45-74(66)82(77(64)76(79)78(65)83)72-39-19-9-29-58(54)72/h1-47H.

What are the key properties of 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene?

23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene has a molecular weight of 1051.07 g/mol, XLogP of 18.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene is sourced from PubChem (CID 168811800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).