7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene

C78H61BN2O2 — CID 167381700

About 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene

7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene (PubChem CID 167381700) has the molecular formula C78H61BN2O2 and a molecular weight of 1069.17 g/mol. Its IUPAC name is 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene.

Molecular Properties

• Compound Name: 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene
• PubChem CID: 167381700
• Molecular Formula: C78H61BN2O2
• Molecular Weight: 1069.17 g/mol
• Exact Mass: 1068.48
• IUPAC Name: 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c5cc6c(cc5n3c24)Oc2cccc3c2B6c2cc4c5cc(-c6c(C)cc(C)cc6C)cc6c7cc(-c8c(C)cc(C)cc8C)ccc7n(c4cc2O3)c65)c(C)c1
• InChI: InChI=1S/C78H61BN2O2/c1-38-20-42(5)72(43(6)21-38)50-16-18-64-54(28-50)58-30-52(74-46(9)24-40(3)25-47(74)10)32-60-56-34-62-70(36-66(56)80(64)77(58)60)82-68-14-13-15-69-76(68)79(62)63-35-57-61-33-53(75-48(11)26-41(4)27-49(75)12)31-59-55-29-51(73-44(7)22-39(2)23-45(73)8)17-19-65(55)81(78(59)61)67(57)37-71(63)83-69/h13-37H,1-12H3
• InChIKey: ZQCWUPAOSXOAPE-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 27.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.17
LogP ≤ 5	19.08
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 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene?

The IUPAC name of 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene (CID 167381700) is 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene.

What is the SMILES notation for 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene?

The canonical SMILES for 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c5cc6c(cc5n3c24)Oc2cccc3c2B6c2cc4c5cc(-c6c(C)cc(C)cc6C)cc6c7cc(-c8c(C)cc(C)cc8C)ccc7n(c4cc2O3)c65)c(C)c1.

What is the InChIKey of 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene?

The InChIKey is ZQCWUPAOSXOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H61BN2O2/c1-38-20-42(5)72(43(6)21-38)50-16-18-64-54(28-50)58-30-52(74-46(9)24-40(3)25-47(74)10)32-60-56-34-62-70(36-66(56)80(64)77(58)60)82-68-14-13-15-69-76(68)79(62)63-35-57-61-33-53(75-48(11)26-41(4)27-49(75)12)31-59-55-29-51(73-44(7)22-39(2)23-45(73)8)17-19-65(55)81(78(59)61)67(57)37-71(63)83-69/h13-37H,1-12H3.

What are the key properties of 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene?

7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene has a molecular weight of 1069.17 g/mol, XLogP of 19.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,34,39-tetrakis(2,4,6-trimethylphenyl)-20,26-dioxa-16,30-diaza-1-boratridecacyclo[23.19.1.15,9.130,37.02,19.04,17.010,15.021,45.027,44.029,42.031,36.016,47.041,46]heptatetraconta-2,4(17),5(47),6,8,10(15),11,13,18,21(45),22,24,27,29(42),31(36),32,34,37,39,41(46),43-henicosaene is sourced from PubChem (CID 167381700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).