11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene

C45H43BN2 — CID 164770213

About 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene

11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene (PubChem CID 164770213) has the molecular formula C45H43BN2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene.

Molecular Properties

• Compound Name: 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene
• PubChem CID: 164770213
• Molecular Formula: C45H43BN2
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.35
• IUPAC Name: 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene
• SMILES: Cc1cc2c3c(c1)-n1c(-c4ccccc4)c(-c4ccccc4)c4cccc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C45H43BN2/c1-28-24-36-39-37(25-28)48-42-33(44(5)22-13-14-23-45(44,48)6)26-31(43(2,3)4)27-35(42)46(39)34-21-15-20-32-38(29-16-9-7-10-17-29)40(47(36)41(32)34)30-18-11-8-12-19-30/h7-12,15-21,24-27H,13-14,22-23H2,1-6H3
• InChIKey: CPQTZGDIMMONEA-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	9.46
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-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene?

The IUPAC name of 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene (CID 164770213) is 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene.

What is the SMILES notation for 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene?

The canonical SMILES for 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene is Cc1cc2c3c(c1)-n1c(-c4ccccc4)c(-c4ccccc4)c4cccc(c41)B3c1cc(C(C)(C)C)cc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene?

The InChIKey is CPQTZGDIMMONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43BN2/c1-28-24-36-39-37(25-28)48-42-33(44(5)22-13-14-23-45(44,48)6)26-31(43(2,3)4)27-35(42)46(39)34-21-15-20-32-38(29-16-9-7-10-17-29)40(47(36)41(32)34)30-18-11-8-12-19-30/h7-12,15-21,24-27H,13-14,22-23H2,1-6H3.

What are the key properties of 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene?

11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene has a molecular weight of 622.67 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,8,25-trimethyl-20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9(29),10,12,15(28),16,18,20,23(27),24-decaene is sourced from PubChem (CID 164770213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).