23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene

C66H36BN3O2 — CID 167382670

About 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene

23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene (PubChem CID 167382670) has the molecular formula C66H36BN3O2 and a molecular weight of 913.85 g/mol. Its IUPAC name is 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene.

Molecular Properties

• Compound Name: 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene
• PubChem CID: 167382670
• Molecular Formula: C66H36BN3O2
• Molecular Weight: 913.85 g/mol
• Exact Mass: 913.29
• IUPAC Name: 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cccc4c5ccc6c(c5n3c24)Oc2cc(-n3c4ccccc4c4ccccc43)cc3c2B6c2ccc4c5cccc6c7cc(-c8ccccc8)ccc7n(c4c2O3)c65)cc1
• InChI: InChI=1S/C66H36BN3O2/c1-3-13-37(14-4-1)39-25-31-56-50(33-39)46-21-11-19-44-48-27-29-52-65(63(48)69(56)61(44)46)71-58-35-41(68-54-23-9-7-17-42(54)43-18-8-10-24-55(43)68)36-59-60(58)67(52)53-30-28-49-45-20-12-22-47-51-34-40(38-15-5-2-6-16-38)26-32-57(51)70(62(45)47)64(49)66(53)72-59/h1-36H
• InChIKey: VXRFEKXSNLUNNQ-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 32.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.85
LogP ≤ 5	15.15
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 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene?

The IUPAC name of 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene (CID 167382670) is 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene.

What is the SMILES notation for 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene?

The canonical SMILES for 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene is c1ccc(-c2ccc3c(c2)c2cccc4c5ccc6c(c5n3c24)Oc2cc(-n3c4ccccc4c4ccccc43)cc3c2B6c2ccc4c5cccc6c7cc(-c8ccccc8)ccc7n(c4c2O3)c65)cc1.

What is the InChIKey of 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene?

The InChIKey is VXRFEKXSNLUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36BN3O2/c1-3-13-37(14-4-1)39-25-31-56-50(33-39)46-21-11-19-44-48-27-29-52-65(63(48)69(56)61(44)46)71-58-35-41(68-54-23-9-7-17-42(54)43-18-8-10-24-55(43)68)36-59-60(58)67(52)53-30-28-49-45-20-12-22-47-51-34-40(38-15-5-2-6-16-38)26-32-57(51)70(62(45)47)64(49)66(53)72-59/h1-36H.

What are the key properties of 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene?

23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene has a molecular weight of 913.85 g/mol, XLogP of 15.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-carbazol-9-yl-13,33-diphenyl-20,26-dioxa-17,29-diaza-1-boratridecacyclo[23.19.1.16,10.129,36.02,19.05,18.011,16.021,45.027,44.028,41.030,35.017,47.040,46]heptatetraconta-2(19),3,5(18),6(47),7,9,11(16),12,14,21,23,25(45),27(44),28(41),30(35),31,33,36,38,40(46),42-henicosaene is sourced from PubChem (CID 167382670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).