26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene

C43H47BN2O — CID 164842102

About 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene

26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene (PubChem CID 164842102) has the molecular formula C43H47BN2O and a molecular weight of 618.67 g/mol. Its IUPAC name is 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

• Compound Name: 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene
• PubChem CID: 164842102
• Molecular Formula: C43H47BN2O
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.38
• IUPAC Name: 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C43H47BN2O/c1-26-22-33-36-34(23-26)46-38-31(42(8)20-12-13-21-43(42,46)9)24-28(41(5,6)7)25-32(38)44(36)39-37(30-14-10-11-15-35(30)47-39)45(33)29-18-16-27(17-19-29)40(2,3)4/h10-11,14-19,22-25H,12-13,20-21H2,1-9H3
• InChIKey: QHTRALQIVSVNKT-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	9.69
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-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene (CID 164842102) is 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene?

The InChIKey is QHTRALQIVSVNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47BN2O/c1-26-22-33-36-34(23-26)46-38-31(42(8)20-12-13-21-43(42,46)9)24-28(41(5,6)7)25-32(38)44(36)39-37(30-14-10-11-15-35(30)47-39)45(33)29-18-16-27(17-19-29)40(2,3)4/h10-11,14-19,22-25H,12-13,20-21H2,1-9H3.

What are the key properties of 26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene?

26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene has a molecular weight of 618.67 g/mol, XLogP of 9.69, 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-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 164842102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).