40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene

C63H65BN2 — CID 174137628

About 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene

40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene (PubChem CID 174137628) has the molecular formula C63H65BN2 and a molecular weight of 861.04 g/mol. Its IUPAC name is 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene.

Molecular Properties

• Compound Name: 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene
• PubChem CID: 174137628
• Molecular Formula: C63H65BN2
• Molecular Weight: 861.04 g/mol
• Exact Mass: 860.52
• IUPAC Name: 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene
• SMILES: CCCCc1ccc(N2B3c4cccc5c4N(c4c3c(cc3ccccc43)-c3c2ccc2c3C(C)(C)c3cc4c(cc3-2)C(C)(C)CCC4(C)C)C2(C)CCCCC52C)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H65BN2/c1-10-11-20-39-27-29-52(44(35-39)40-21-13-12-14-22-40)66-53-30-28-43-45-37-49-50(60(4,5)34-33-59(49,2)3)38-48(45)61(6,7)55(43)54(53)46-36-41-23-15-16-24-42(41)57-56(46)64(66)51-26-19-25-47-58(51)65(57)63(9)32-18-17-31-62(47,63)8/h12-16,19,21-30,35-38H,10-11,17-18,20,31-34H2,1-9H3
• InChIKey: KUCQRRKTPYWVRA-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.04
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene?

The IUPAC name of 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene (CID 174137628) is 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene.

What is the SMILES notation for 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene?

The canonical SMILES for 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene is CCCCc1ccc(N2B3c4cccc5c4N(c4c3c(cc3ccccc43)-c3c2ccc2c3C(C)(C)c3cc4c(cc3-2)C(C)(C)CCC4(C)C)C2(C)CCCCC52C)c(-c2ccccc2)c1.

What is the InChIKey of 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene?

The InChIKey is KUCQRRKTPYWVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2/c1-10-11-20-39-27-29-52(44(35-39)40-21-13-12-14-22-40)66-53-30-28-43-45-37-49-50(60(4,5)34-33-59(49,2)3)38-48(45)61(6,7)55(43)54(53)46-36-41-23-15-16-24-42(41)57-56(46)64(66)51-26-19-25-47-58(51)65(57)63(9)32-18-17-31-62(47,63)8/h12-16,19,21-30,35-38H,10-11,17-18,20,31-34H2,1-9H3.

What are the key properties of 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene?

40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene has a molecular weight of 861.04 g/mol, XLogP of 15.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene is sourced from PubChem (CID 174137628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).