3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

C50H42B2N2 — CID 165377772

About 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (PubChem CID 165377772) has the molecular formula C50H42B2N2 and a molecular weight of 692.52 g/mol. Its IUPAC name is 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• PubChem CID: 165377772
• Molecular Formula: C50H42B2N2
• Molecular Weight: 692.52 g/mol
• Exact Mass: 692.35
• IUPAC Name: 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(c(C(C)(C)C)c1B3c1ccccc1-2)N(c1ccccc1)c1cccc2c1B4c1ccccc1-2
• InChI: InChI=1S/C50H42B2N2/c1-49(2,3)31-28-37-35-23-14-16-26-39(35)52-46(37)42(29-31)53(32-18-9-7-10-19-32)43-30-40-48(44(47(43)52)50(4,5)6)54(33-20-11-8-12-21-33)41-27-17-24-36-34-22-13-15-25-38(34)51(40)45(36)41/h7-30H,1-6H3
• InChIKey: QFAYKQGEXIYMSL-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.52
LogP ≤ 5	8.84
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 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The IUPAC name of 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (CID 165377772) is 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

What is the SMILES notation for 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The canonical SMILES for 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(c(C(C)(C)C)c1B3c1ccccc1-2)N(c1ccccc1)c1cccc2c1B4c1ccccc1-2.

What is the InChIKey of 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The InChIKey is QFAYKQGEXIYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42B2N2/c1-49(2,3)31-28-37-35-23-14-16-26-39(35)52-46(37)42(29-31)53(32-18-9-7-10-19-32)43-30-40-48(44(47(43)52)50(4,5)6)54(33-20-11-8-12-21-33)41-27-17-24-36-34-22-13-15-25-38(34)51(40)45(36)41/h7-30H,1-6H3.

What are the key properties of 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene has a molecular weight of 692.52 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-ditert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is sourced from PubChem (CID 165377772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).