6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

C105H68BN5O — CID 155637405

About 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (PubChem CID 155637405) has the molecular formula C105H68BN5O and a molecular weight of 1426.54 g/mol. Its IUPAC name is 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

Molecular Properties

• Compound Name: 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
• PubChem CID: 155637405
• Molecular Formula: C105H68BN5O
• Molecular Weight: 1426.54 g/mol
• Exact Mass: 1425.55
• IUPAC Name: 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)-n2c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c2O3)c(C)c1
• InChI: InChI=1S/C105H68BN5O/c1-63-52-64(2)102(65(3)53-63)69-56-100-103-101(57-69)112-105-88(77-33-13-12-31-75(77)67-28-8-5-9-29-67)54-68(76-32-11-10-30-74(76)66-26-6-4-7-27-66)55-90(105)106(103)89-62-73(110-96-45-25-19-39-83(96)85-59-71(47-50-98(85)110)108-93-42-22-16-36-80(93)81-37-17-23-43-94(81)108)61-87-86-60-72(48-51-99(86)111(100)104(87)89)109-95-44-24-18-38-82(95)84-58-70(46-49-97(84)109)107-91-40-20-14-34-78(91)79-35-15-21-41-92(79)107/h4-62H,1-3H3
• InChIKey: NJOOTRDTMLMOMA-UHFFFAOYSA-N
• XLogP: 25.37
• TPSA: 33.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1426.54
LogP ≤ 5	25.37
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 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The IUPAC name of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (CID 155637405) is 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

What is the SMILES notation for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The canonical SMILES for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is Cc1cc(C)c(-c2cc3c4c(c2)-n2c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5c5cc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc(-c4ccccc4-c4ccccc4)c2O3)c(C)c1.

What is the InChIKey of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The InChIKey is NJOOTRDTMLMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H68BN5O/c1-63-52-64(2)102(65(3)53-63)69-56-100-103-101(57-69)112-105-88(77-33-13-12-31-75(77)67-28-8-5-9-29-67)54-68(76-32-11-10-30-74(76)66-26-6-4-7-27-66)55-90(105)106(103)89-62-73(110-96-45-25-19-39-83(96)85-59-71(47-50-98(85)110)108-93-42-22-16-36-80(93)81-37-17-23-43-94(81)108)61-87-86-60-72(48-51-99(86)111(100)104(87)89)109-95-44-24-18-38-82(95)84-58-70(46-49-97(84)109)107-91-40-20-14-34-78(91)79-35-15-21-41-92(79)107/h4-62H,1-3H3.

What are the key properties of 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene has a molecular weight of 1426.54 g/mol, XLogP of 25.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(3-carbazol-9-ylcarbazol-9-yl)-17,19-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is sourced from PubChem (CID 155637405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).