N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine

C50H37BN2O2 — CID 163631332

About N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine

N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine (PubChem CID 163631332) has the molecular formula C50H37BN2O2 and a molecular weight of 708.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine
• PubChem CID: 163631332
• Molecular Formula: C50H37BN2O2
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.29
• IUPAC Name: N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc4c(cc23)Oc2cccc3c2B4c2c(ccc4ccccc24)N3c2ccccc2)cc1
• InChI: InChI=1S/C50H37BN2O2/c1-50(2,3)33-22-24-36(25-23-33)52(34-14-6-4-7-15-34)37-26-27-39-40-30-47-41(31-46(40)55-45(39)29-37)51-48-38-18-11-10-13-32(38)21-28-43(48)53(35-16-8-5-9-17-35)42-19-12-20-44(54-47)49(42)51/h4-31H,1-3H3
• InChIKey: HWIGCIMSYSOONM-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine (CID 163631332) is N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc4c(cc23)Oc2cccc3c2B4c2c(ccc4ccccc24)N3c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine?

The InChIKey is HWIGCIMSYSOONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37BN2O2/c1-50(2,3)33-22-24-36(25-23-33)52(34-14-6-4-7-15-34)37-26-27-39-40-30-47-41(31-46(40)55-45(39)29-37)51-48-38-18-11-10-13-32(38)21-28-43(48)53(35-16-8-5-9-17-35)42-19-12-20-44(54-47)49(42)51/h4-31H,1-3H3.

What are the key properties of N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine?

N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine has a molecular weight of 708.67 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine is sourced from PubChem (CID 163631332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).