9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole

C54H32B2N2O3 — CID 177090766

About 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole

9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole (PubChem CID 177090766) has the molecular formula C54H32B2N2O3 and a molecular weight of 778.49 g/mol. Its IUPAC name is 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole.

Molecular Properties

• Compound Name: 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole
• PubChem CID: 177090766
• Molecular Formula: C54H32B2N2O3
• Molecular Weight: 778.49 g/mol
• Exact Mass: 778.26
• IUPAC Name: 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole
• SMILES: c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3cc(B4c5ccccc5Oc5cc6c(cc54)B4c5ccccc5Oc5cccc(c54)O6)ccc32)c1
• InChI: InChI=1S/C54H32B2N2O3/c1-6-20-44-36(15-1)37-16-2-7-21-45(37)57(44)34-13-11-14-35(30-34)58-46-22-8-3-17-38(46)39-29-33(27-28-47(39)58)55-40-18-4-9-23-48(40)60-52-32-53-43(31-42(52)55)56-41-19-5-10-24-49(41)59-50-25-12-26-51(61-53)54(50)56/h1-32H
• InChIKey: KJMUYQHTAGIPNF-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 37.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.49
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole?

The IUPAC name of 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole (CID 177090766) is 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole.

What is the SMILES notation for 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole?

The canonical SMILES for 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole is c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3cc(B4c5ccccc5Oc5cc6c(cc54)B4c5ccccc5Oc5cccc(c54)O6)ccc32)c1.

What is the InChIKey of 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole?

The InChIKey is KJMUYQHTAGIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N2O3/c1-6-20-44-36(15-1)37-16-2-7-21-45(37)57(44)34-13-11-14-35(30-34)58-46-22-8-3-17-38(46)39-29-33(27-28-47(39)58)55-40-18-4-9-23-48(40)60-52-32-53-43(31-42(52)55)56-41-19-5-10-24-49(41)59-50-25-12-26-51(61-53)54(50)56/h1-32H.

What are the key properties of 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole?

9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole has a molecular weight of 778.49 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-carbazol-9-ylphenyl)-3-(12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-yl)carbazole is sourced from PubChem (CID 177090766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).