24-(3-methyl-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

C65H38BN3 — CID 177106891

About 24-(3-methyl-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

24-(3-methyl-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 177106891) has the molecular formula C65H38BN3 and a molecular weight of 871.85 g/mol. Its IUPAC name is 24-(3-methyl-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: 24-(3-methyl-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: 177106891
• Molecular Formula: C65H38BN3
• Molecular Weight: 871.85 g/mol
• Exact Mass: 871.32
• IUPAC Name: 24-(3-methyl-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: Cc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1cc2c3c(c1)-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13
• InChI: InChI=1S/C65H38BN3/c1-37-23-27-53-49(31-37)50-32-41(38-13-3-2-4-14-38)26-28-54(50)67(53)44-35-57-63-58(36-44)69-56-30-25-40-16-6-10-20-46(40)60(56)62-48-22-12-8-18-43(48)34-52(65(62)69)66(63)51-33-42-17-7-11-21-47(42)61-59-45-19-9-5-15-39(45)24-29-55(59)68(57)64(51)61/h2-36H,1H3
• InChIKey: OWNUDOVKYYJZFZ-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.85
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-(3-methyl-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 24-(3-methyl-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 177106891) is 24-(3-methyl-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 24-(3-methyl-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 24-(3-methyl-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 Cc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1cc2c3c(c1)-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3ccccc3c3c4c5ccccc5ccc4n-2c13.

What is the InChIKey of 24-(3-methyl-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 OWNUDOVKYYJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38BN3/c1-37-23-27-53-49(31-37)50-32-41(38-13-3-2-4-14-38)26-28-54(50)67(53)44-35-57-63-58(36-44)69-56-30-25-40-16-6-10-20-46(40)60(56)62-48-22-12-8-18-43(48)34-52(65(62)69)66(63)51-33-42-17-7-11-21-47(42)61-59-45-19-9-5-15-39(45)24-29-55(59)68(57)64(51)61/h2-36H,1H3.

What are the key properties of 24-(3-methyl-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?

24-(3-methyl-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 871.85 g/mol, XLogP of 14.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3-methyl-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 177106891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).