9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole

C75H48BN5O4 — CID 174021932

About 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole

9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 174021932) has the molecular formula C75H48BN5O4 and a molecular weight of 1094.05 g/mol. Its IUPAC name is 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 174021932
• Molecular Formula: C75H48BN5O4
• Molecular Weight: 1094.05 g/mol
• Exact Mass: 1093.38
• IUPAC Name: 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole
• SMILES: CC1(C)OB(c2cc3oc4cccc5c6ccccc6c(c2)c3c45)OC1(C)Cc1cc2oc3cc(-c4nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)nc(-n5c6ccccc6c6ccccc65)n4)cc4c5ccccc5c(c1)c2c34
• InChI: InChI=1S/C75H48BN5O4/c1-74(2)75(3,85-76(84-74)45-39-58-48-21-5-4-20-47(48)55-28-17-33-63-67(55)70(58)66(40-45)82-63)41-42-34-56-49-22-6-7-23-50(49)57-37-44(38-65-69(57)68(56)64(35-42)83-65)72-77-71(78-73(79-72)81-61-31-14-10-26-53(61)54-27-11-15-32-62(54)81)43-18-16-19-46(36-43)80-59-29-12-8-24-51(59)52-25-9-13-30-60(52)80/h4-40H,41H2,1-3H3
• InChIKey: UEVYDZVESZFBSA-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 93.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.05
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole (CID 174021932) is 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole is CC1(C)OB(c2cc3oc4cccc5c6ccccc6c(c2)c3c45)OC1(C)Cc1cc2oc3cc(-c4nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)nc(-n5c6ccccc6c6ccccc65)n4)cc4c5ccccc5c(c1)c2c34.

What is the InChIKey of 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is UEVYDZVESZFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48BN5O4/c1-74(2)75(3,85-76(84-74)45-39-58-48-21-5-4-20-47(48)55-28-17-33-63-67(55)70(58)66(40-45)82-63)41-42-34-56-49-22-6-7-23-50(49)57-37-44(38-65-69(57)68(56)64(35-42)83-65)72-77-71(78-73(79-72)81-61-31-14-10-26-53(61)54-27-11-15-32-62(54)81)43-18-16-19-46(36-43)80-59-29-12-8-24-51(59)52-25-9-13-30-60(52)80/h4-40H,41H2,1-3H3.

What are the key properties of 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole?

9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 1094.05 g/mol, XLogP of 18.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3-carbazol-9-ylphenyl)-6-[14-[[4,5,5-trimethyl-2-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-1,3,2-dioxaborolan-4-yl]methyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 174021932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).