43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene

C64H46BN3 — CID 176826189

About 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene

43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene (PubChem CID 176826189) has the molecular formula C64H46BN3 and a molecular weight of 867.91 g/mol. Its IUPAC name is 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene.

Molecular Properties

• Compound Name: 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene
• PubChem CID: 176826189
• Molecular Formula: C64H46BN3
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.38
• IUPAC Name: 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)-n1c4ccccc4c4c5ccccc5cc(c41)B3c1ccc3c4c5c6c(cccc6ccc5n-2c14)-c1ccccc1-3
• InChI: InChI=1S/C64H46BN3/c1-63(2,3)37-23-28-51-46(31-37)47-32-38(64(4,5)6)24-29-52(47)66(51)39-33-54-60-55(34-39)68-53-27-22-35-15-13-20-43-41-17-9-10-18-42(41)44-25-26-48(61(68)58(44)59(53)56(35)43)65(60)49-30-36-14-7-8-16-40(36)57-45-19-11-12-21-50(45)67(54)62(49)57/h7-34H,1-6H3
• InChIKey: MZKMUBVZAGKUAQ-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene?

The IUPAC name of 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene (CID 176826189) is 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene.

What is the SMILES notation for 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene?

The canonical SMILES for 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)-n1c4ccccc4c4c5ccccc5cc(c41)B3c1ccc3c4c5c6c(cccc6ccc5n-2c14)-c1ccccc1-3.

What is the InChIKey of 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene?

The InChIKey is MZKMUBVZAGKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BN3/c1-63(2,3)37-23-28-51-46(31-37)47-32-38(64(4,5)6)24-29-52(47)66(51)39-33-54-60-55(34-39)68-53-27-22-35-15-13-20-43-41-17-9-10-18-42(41)44-25-26-48(61(68)58(44)59(53)56(35)43)65(60)49-30-36-14-7-8-16-40(36)57-45-19-11-12-21-50(45)67(54)62(49)57/h7-34H,1-6H3.

What are the key properties of 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene?

43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene has a molecular weight of 867.91 g/mol, XLogP of 14.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 43-(3,6-ditert-butylcarbazol-9-yl)-2,40-diaza-24-boratridecacyclo[22.20.1.15,9.125,33.02,6.03,23.04,20.014,19.027,32.034,39.041,45.013,47.040,46]heptatetraconta-1(44),3(23),4(20),5,7,9(47),10,12,14,16,18,21,25,27,29,31,33(46),34,36,38,41(45),42-docosaene is sourced from PubChem (CID 176826189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).