17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene

C48H31BN2 — CID 174127086

About 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene

17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene (PubChem CID 174127086) has the molecular formula C48H31BN2 and a molecular weight of 646.60 g/mol. Its IUPAC name is 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene.

Molecular Properties

• Compound Name: 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene
• PubChem CID: 174127086
• Molecular Formula: C48H31BN2
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.26
• IUPAC Name: 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc5ccccc5c4c4cccc(c41)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C48H31BN2/c1-30-28-37-35-20-12-23-39-46(35)51(41-25-11-10-22-38(41)48(39,32-15-4-2-5-16-32)33-17-6-3-7-18-33)49-40-24-13-21-36-44-34-19-9-8-14-31(34)26-27-42(44)50(47(36)40)43(29-30)45(37)49/h2-29H,1H3
• InChIKey: GGFUMVHECABTLI-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	10.18
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 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene?

The IUPAC name of 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene (CID 174127086) is 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene.

What is the SMILES notation for 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene?

The canonical SMILES for 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene is Cc1cc2c3c(c1)-n1c4ccc5ccccc5c4c4cccc(c41)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene?

The InChIKey is GGFUMVHECABTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2/c1-30-28-37-35-20-12-23-39-46(35)51(41-25-11-10-22-38(41)48(39,32-15-4-2-5-16-32)33-17-6-3-7-18-33)49-40-24-13-21-36-44-34-19-9-8-14-31(34)26-27-42(44)50(47(36)40)43(29-30)45(37)49/h2-29H,1H3.

What are the key properties of 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene?

17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene has a molecular weight of 646.60 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene is sourced from PubChem (CID 174127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).