23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

C76H43BN4 — CID 177106800

About 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (PubChem CID 177106800) has the molecular formula C76H43BN4 and a molecular weight of 1023.02 g/mol. Its IUPAC name is 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• PubChem CID: 177106800
• Molecular Formula: C76H43BN4
• Molecular Weight: 1023.02 g/mol
• Exact Mass: 1022.36
• IUPAC Name: 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)ccc2n3-c2ccc3c4c2-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc4ccccc4c4c5c6ccccc6ccc5n-3c24)cc1
• InChI: InChI=1S/C76H43BN4/c1-2-16-44(17-3-1)47-32-34-63-57(40-47)58-43-50(78-61-28-14-12-26-55(61)56-27-13-15-29-62(56)78)33-37-64(58)79(63)68-39-38-67-73-76(68)81-66-36-31-46-19-5-9-23-52(46)70(66)72-54-25-11-7-21-49(54)42-60(75(72)81)77(73)59-41-48-20-6-10-24-53(48)71-69-51-22-8-4-18-45(51)30-35-65(69)80(67)74(59)71/h1-43H
• InChIKey: QSCZOFWMGZMFBT-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.02
LogP ≤ 5	17.50
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-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The IUPAC name of 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (CID 177106800) is 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

What is the SMILES notation for 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The canonical SMILES for 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is c1ccc(-c2ccc3c(c2)c2cc(-n4c5ccccc5c5ccccc54)ccc2n3-c2ccc3c4c2-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc4ccccc4c4c5c6ccccc6ccc5n-3c24)cc1.

What is the InChIKey of 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The InChIKey is QSCZOFWMGZMFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H43BN4/c1-2-16-44(17-3-1)47-32-34-63-57(40-47)58-43-50(78-61-28-14-12-26-55(61)56-27-13-15-29-62(56)78)33-37-64(58)79(63)68-39-38-67-73-76(68)81-66-36-31-46-19-5-9-23-52(46)70(66)72-54-25-11-7-21-49(54)42-60(75(72)81)77(73)59-41-48-20-6-10-24-53(48)71-69-51-22-8-4-18-45(51)30-35-65(69)80(67)74(59)71/h1-43H.

What are the key properties of 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene has a molecular weight of 1023.02 g/mol, XLogP of 17.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(3-carbazol-9-yl-6-phenylcarbazol-9-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is sourced from PubChem (CID 177106800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).