26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene

C44H49BN2O — CID 161424003

About 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene

26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene (PubChem CID 161424003) has the molecular formula C44H49BN2O and a molecular weight of 632.70 g/mol. Its IUPAC name is 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

• Compound Name: 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene
• PubChem CID: 161424003
• Molecular Formula: C44H49BN2O
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.39
• IUPAC Name: 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(oc3ccccc13)N2c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C44H49BN2O/c1-26-21-34-38-35(22-26)47-39-31(43(9)19-13-14-20-44(43,47)10)24-29(42(6,7)8)25-32(39)45(38)37-30-15-11-12-16-36(30)48-40(37)46(34)33-18-17-28(23-27(33)2)41(3,4)5/h11-12,15-18,21-25H,13-14,19-20H2,1-10H3
• InChIKey: VXCPDFKTYPZUOX-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene (CID 161424003) is 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(oc3ccccc13)N2c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The InChIKey is VXCPDFKTYPZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49BN2O/c1-26-21-34-38-35(22-26)47-39-31(43(9)19-13-14-20-44(43,47)10)24-29(42(6,7)8)25-32(39)45(38)37-30-15-11-12-16-36(30)48-40(37)46(34)33-18-17-28(23-27(33)2)41(3,4)5/h11-12,15-18,21-25H,13-14,19-20H2,1-10H3.

What are the key properties of 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene has a molecular weight of 632.70 g/mol, XLogP of 10.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,18,23-trimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 161424003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).