23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

C86H71BN4 — CID 177106894

About 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (PubChem CID 177106894) has the molecular formula C86H71BN4 and a molecular weight of 1171.35 g/mol. Its IUPAC name is 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• PubChem CID: 177106894
• Molecular Formula: C86H71BN4
• Molecular Weight: 1171.35 g/mol
• Exact Mass: 1170.58
• IUPAC Name: 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c1-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13
• InChI: InChI=1S/C86H71BN4/c1-83(2,3)52-31-37-66-60(43-52)61-44-53(84(4,5)6)32-38-67(61)88(66)72-47-73(89-68-39-33-54(85(7,8)9)45-62(68)63-46-55(86(10,11)12)34-40-69(63)89)82-78-81(72)90-70-35-29-48-21-13-17-25-56(48)74(70)76-58-27-19-15-23-50(58)41-64(79(76)90)87(78)65-42-51-24-16-20-28-59(51)77-75-57-26-18-14-22-49(57)30-36-71(75)91(82)80(65)77/h13-47H,1-12H3
• InChIKey: PPSJGEXZNHVHBG-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.35
LogP ≤ 5	21.02
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 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The IUPAC name of 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (CID 177106894) is 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

What is the SMILES notation for 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The canonical SMILES for 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c3c1-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13.

What is the InChIKey of 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The InChIKey is PPSJGEXZNHVHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H71BN4/c1-83(2,3)52-31-37-66-60(43-52)61-44-53(84(4,5)6)32-38-67(61)88(66)72-47-73(89-68-39-33-54(85(7,8)9)45-62(68)63-46-55(86(10,11)12)34-40-69(63)89)82-78-81(72)90-70-35-29-48-21-13-17-25-56(48)74(70)76-58-27-19-15-23-50(58)41-64(79(76)90)87(78)65-42-51-24-16-20-28-59(51)77-75-57-26-18-14-22-49(57)30-36-71(75)91(82)80(65)77/h13-47H,1-12H3.

What are the key properties of 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene has a molecular weight of 1171.35 g/mol, XLogP of 21.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,25-bis(3,6-ditert-butylcarbazol-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(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is sourced from PubChem (CID 177106894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).