27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene

C54H48BNO — CID 174014901

About 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene

27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene (PubChem CID 174014901) has the molecular formula C54H48BNO and a molecular weight of 737.80 g/mol. Its IUPAC name is 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene.

Molecular Properties

• Compound Name: 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene
• PubChem CID: 174014901
• Molecular Formula: C54H48BNO
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.38
• IUPAC Name: 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)CC3c1c3c(cc4c1oc1ccccc14)-c1cc4ccccc4cc1N(c1ccc(-c4ccccc4)cc1)B23
• InChI: InChI=1S/C54H48BNO/c1-52(2,3)37-29-44-48-43(32-53(4)25-13-14-26-54(44,53)5)49-50-41(31-42-39-19-11-12-20-47(39)57-51(42)49)40-27-35-17-9-10-18-36(35)28-46(40)56(55(50)45(48)30-37)38-23-21-34(22-24-38)33-15-7-6-8-16-33/h6-12,15-24,27-31,43H,13-14,25-26,32H2,1-5H3
• InChIKey: ZGPFTXBAPROJLG-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	13.32
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 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene?

The IUPAC name of 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene (CID 174014901) is 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene.

What is the SMILES notation for 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene?

The canonical SMILES for 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)CC3c1c3c(cc4c1oc1ccccc14)-c1cc4ccccc4cc1N(c1ccc(-c4ccccc4)cc1)B23.

What is the InChIKey of 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene?

The InChIKey is ZGPFTXBAPROJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48BNO/c1-52(2,3)37-29-44-48-43(32-53(4)25-13-14-26-54(44,53)5)49-50-41(31-42-39-19-11-12-20-47(39)57-51(42)49)40-27-35-17-9-10-18-36(35)28-46(40)56(55(50)45(48)30-37)38-23-21-34(22-24-38)33-15-7-6-8-16-33/h6-12,15-24,27-31,43H,13-14,25-26,32H2,1-5H3.

What are the key properties of 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene?

27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene has a molecular weight of 737.80 g/mol, XLogP of 13.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-30,35-dimethyl-23-(4-phenylphenyl)-3-oxa-23-aza-24-boradecacyclo[22.13.1.125,29.02,10.04,9.012,38.013,22.015,20.030,35.037,39]nonatriaconta-1,4,6,8,10,12(38),13,15,17,19,21,25,27,29(39)-tetradecaene is sourced from PubChem (CID 174014901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).