18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

C68H58B2N2O2 — CID 176854539

About 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (PubChem CID 176854539) has the molecular formula C68H58B2N2O2 and a molecular weight of 956.85 g/mol. Its IUPAC name is 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

Molecular Properties

• Compound Name: 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• PubChem CID: 176854539
• Molecular Formula: C68H58B2N2O2
• Molecular Weight: 956.85 g/mol
• Exact Mass: 956.47
• IUPAC Name: 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• SMILES: Cc1ccc(-c2ccc3c(c2)B2c4c(c5c6c(c4-n4c7ccc(C(C)C)cc7c7cc(C(C)C)cc2c74)Oc2ccc(-c4ccc(C)cc4)cc2B6c2cc(C(C)C)cc4c6cc(C(C)C)ccc6n-5c24)O3)cc1
• InChI: InChI=1S/C68H58B2N2O2/c1-35(2)43-19-23-57-49(27-43)51-29-47(37(5)6)33-55-63(51)71(57)65-61-68(74-59-25-21-45(31-53(59)69(55)61)41-15-11-39(9)12-16-41)66-62-67(65)73-60-26-22-46(42-17-13-40(10)14-18-42)32-54(60)70(62)56-34-48(38(7)8)30-52-50-28-44(36(3)4)20-24-58(50)72(66)64(52)56/h11-38H,1-10H3
• InChIKey: JTMMESWKUKZRQU-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.85
LogP ≤ 5	14.20
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 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The IUPAC name of 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (CID 176854539) is 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

What is the SMILES notation for 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The canonical SMILES for 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is Cc1ccc(-c2ccc3c(c2)B2c4c(c5c6c(c4-n4c7ccc(C(C)C)cc7c7cc(C(C)C)cc2c74)Oc2ccc(-c4ccc(C)cc4)cc2B6c2cc(C(C)C)cc4c6cc(C(C)C)ccc6n-5c24)O3)cc1.

What is the InChIKey of 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The InChIKey is JTMMESWKUKZRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58B2N2O2/c1-35(2)43-19-23-57-49(27-43)51-29-47(37(5)6)33-55-63(51)71(57)65-61-68(74-59-25-21-45(31-53(59)69(55)61)41-15-11-39(9)12-16-41)66-62-67(65)73-60-26-22-46(42-17-13-40(10)14-18-42)32-54(60)70(62)56-34-48(38(7)8)30-52-50-28-44(36(3)4)20-24-58(50)72(66)64(52)56/h11-38H,1-10H3.

What are the key properties of 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene has a molecular weight of 956.85 g/mol, XLogP of 14.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-bis(4-methylphenyl)-7,12,29,34-tetra(propan-2-yl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is sourced from PubChem (CID 176854539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).