34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene

C58H49BN2O2 — CID 174142603

About 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene

34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene (PubChem CID 174142603) has the molecular formula C58H49BN2O2 and a molecular weight of 816.85 g/mol. Its IUPAC name is 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene.

Molecular Properties

• Compound Name: 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene
• PubChem CID: 174142603
• Molecular Formula: C58H49BN2O2
• Molecular Weight: 816.85 g/mol
• Exact Mass: 816.39
• IUPAC Name: 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene
• SMILES: CCCCc1ccc2c(c1)C1(C)c3ccccc3-c3cc4c5c(c31)N2c1c(oc2cc3c(cc12)C(C)(C)CCC3(C)C)B5N(c1ccccc1)c1cc2oc3ccccc3c2cc1-4
• InChI: InChI=1S/C58H49BN2O2/c1-7-8-16-33-23-24-46-45(27-33)58(6)42-21-14-12-19-35(42)39-29-40-37-28-38-36-20-13-15-22-48(36)62-50(38)32-47(37)61(34-17-10-9-11-18-34)59-52(40)54(51(39)58)60(46)53-41-30-43-44(31-49(41)63-55(53)59)57(4,5)26-25-56(43,2)3/h9-15,17-24,27-32H,7-8,16,25-26H2,1-6H3
• InChIKey: IDYWQMKWEYNTHU-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.85
LogP ≤ 5	14.38
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 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene?

The IUPAC name of 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene (CID 174142603) is 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene.

What is the SMILES notation for 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene?

The canonical SMILES for 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene is CCCCc1ccc2c(c1)C1(C)c3ccccc3-c3cc4c5c(c31)N2c1c(oc2cc3c(cc12)C(C)(C)CCC3(C)C)B5N(c1ccccc1)c1cc2oc3ccccc3c2cc1-4.

What is the InChIKey of 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene?

The InChIKey is IDYWQMKWEYNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN2O2/c1-7-8-16-33-23-24-46-45(27-33)58(6)42-21-14-12-19-35(42)39-29-40-37-28-38-36-20-13-15-22-48(36)62-50(38)32-47(37)61(34-17-10-9-11-18-34)59-52(40)54(51(39)58)60(46)53-41-30-43-44(31-49(41)63-55(53)59)57(4,5)26-25-56(43,2)3/h9-15,17-24,27-32H,7-8,16,25-26H2,1-6H3.

What are the key properties of 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene?

34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene has a molecular weight of 816.85 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene is sourced from PubChem (CID 174142603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).