16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene

C51H45BN2 — CID 174128489

About 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene

16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene (PubChem CID 174128489) has the molecular formula C51H45BN2 and a molecular weight of 696.75 g/mol. Its IUPAC name is 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene
• PubChem CID: 174128489
• Molecular Formula: C51H45BN2
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.37
• IUPAC Name: 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6c(c5c5ccc(c3c54)-c3cc4ccccc4cc32)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C51H45BN2/c1-49(2,3)32-17-20-34(21-18-32)54-44-28-31-14-10-9-13-30(31)27-38(44)35-22-23-37-46-43(26-24-40-45(46)36-15-11-12-16-39(36)51(40,7)8)53-42-25-19-33(50(4,5)6)29-41(42)52(54)47(35)48(37)53/h9-29H,1-8H3
• InChIKey: OGKLDLTXBQUHGG-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	12.08
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 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene?

The IUPAC name of 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene (CID 174128489) is 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene.

What is the SMILES notation for 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene?

The canonical SMILES for 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6c(c5c5ccc(c3c54)-c3cc4ccccc4cc32)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene?

The InChIKey is OGKLDLTXBQUHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN2/c1-49(2,3)32-17-20-34(21-18-32)54-44-28-31-14-10-9-13-30(31)27-38(44)35-22-23-37-46-43(26-24-40-45(46)36-15-11-12-16-39(36)51(40,7)8)53-42-25-19-33(50(4,5)6)29-41(42)52(54)47(35)48(37)53/h9-29H,1-8H3.

What are the key properties of 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene?

16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene has a molecular weight of 696.75 g/mol, XLogP of 12.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene is sourced from PubChem (CID 174128489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).