9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole

C54H33BN2O2 — CID 177104249

About 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole

9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole (PubChem CID 177104249) has the molecular formula C54H33BN2O2 and a molecular weight of 752.68 g/mol. Its IUPAC name is 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
• PubChem CID: 177104249
• Molecular Formula: C54H33BN2O2
• Molecular Weight: 752.68 g/mol
• Exact Mass: 752.26
• IUPAC Name: 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
• SMILES: c1cc(-c2ccc3c(c2)B2Oc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4-c4cccc(c42)O3)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C54H33BN2O2/c1-5-21-47-40(16-1)41-17-2-6-22-48(41)56(47)38-14-9-12-34(30-38)36-26-28-51-45(32-36)44-20-11-25-53-54(44)55(59-51)46-33-37(27-29-52(46)58-53)35-13-10-15-39(31-35)57-49-23-7-3-18-42(49)43-19-4-8-24-50(43)57/h1-33H
• InChIKey: ZWLIAXMEBYBDFJ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.68
LogP ≤ 5	12.49
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 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole (CID 177104249) is 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole is c1cc(-c2ccc3c(c2)B2Oc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4-c4cccc(c42)O3)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The InChIKey is ZWLIAXMEBYBDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BN2O2/c1-5-21-47-40(16-1)41-17-2-6-22-48(41)56(47)38-14-9-12-34(30-38)36-26-28-51-45(32-36)44-20-11-25-53-54(44)55(59-51)46-33-37(27-29-52(46)58-53)35-13-10-15-39(31-35)57-49-23-7-3-18-42(49)43-19-4-8-24-50(43)57/h1-33H.

What are the key properties of 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole has a molecular weight of 752.68 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole is sourced from PubChem (CID 177104249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).