11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene

C43H43BN2 — CID 174126477

About 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene

11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene (PubChem CID 174126477) has the molecular formula C43H43BN2 and a molecular weight of 598.64 g/mol. Its IUPAC name is 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene.

Molecular Properties

• Compound Name: 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene
• PubChem CID: 174126477
• Molecular Formula: C43H43BN2
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.35
• IUPAC Name: 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(C)C)c3c1c-2cc1ccccc31
• InChI: InChI=1S/C43H43BN2/c1-40(2,3)27-24-30-29-23-26-15-8-9-16-28(26)38-36(29)44(46-37(30)33(25-27)42(6)21-12-13-22-43(42,46)7)34-19-14-18-32-39(34)45(38)35-20-11-10-17-31(35)41(32,4)5/h8-11,14-20,23-25H,12-13,21-22H2,1-7H3
• InChIKey: RRZPWZHVFFCIRU-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	9.76
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 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene?

The IUPAC name of 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene (CID 174126477) is 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene.

What is the SMILES notation for 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene?

The canonical SMILES for 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3cccc4c3N(c3ccccc3C4(C)C)c3c1c-2cc1ccccc31.

What is the InChIKey of 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene?

The InChIKey is RRZPWZHVFFCIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BN2/c1-40(2,3)27-24-30-29-23-26-15-8-9-16-28(26)38-36(29)44(46-37(30)33(25-27)42(6)21-12-13-22-43(42,46)7)34-19-14-18-32-39(34)45(38)35-20-11-10-17-31(35)41(32,4)5/h8-11,14-20,23-25H,12-13,21-22H2,1-7H3.

What are the key properties of 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene?

11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene has a molecular weight of 598.64 g/mol, XLogP of 9.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene is sourced from PubChem (CID 174126477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).