trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane

C44H43BN2OSi2 — CID 153453158

About trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane

trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane (PubChem CID 153453158) has the molecular formula C44H43BN2OSi2 and a molecular weight of 682.83 g/mol. Its IUPAC name is trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane
• PubChem CID: 153453158
• Molecular Formula: C44H43BN2OSi2
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.30
• IUPAC Name: trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane
• SMILES: Cc1ccc(N2c3cc(C)cc4c3B(c3cc([Si](C)(C)C)ccc3N4c3ccc([Si](C)(C)C)cc3)c3ccc4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C44H43BN2OSi2/c1-28-13-15-31(16-14-28)47-39-26-29(2)25-38-43(39)45(35-22-24-41-42(44(35)47)34-11-9-10-12-40(34)48-41)36-27-33(50(6,7)8)21-23-37(36)46(38)30-17-19-32(20-18-30)49(3,4)5/h9-27H,1-8H3
• InChIKey: YQHCALMRMAHYRD-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	9.38
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 trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane?

The IUPAC name of trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane (CID 153453158) is trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane.

What is the SMILES notation for trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane?

The canonical SMILES for trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane is Cc1ccc(N2c3cc(C)cc4c3B(c3cc([Si](C)(C)C)ccc3N4c3ccc([Si](C)(C)C)cc3)c3ccc4oc5ccccc5c4c32)cc1.

What is the InChIKey of trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane?

The InChIKey is YQHCALMRMAHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43BN2OSi2/c1-28-13-15-31(16-14-28)47-39-26-29(2)25-38-43(39)45(35-22-24-41-42(44(35)47)34-11-9-10-12-40(34)48-41)36-27-33(50(6,7)8)21-23-37(36)46(38)30-17-19-32(20-18-30)49(3,4)5/h9-27H,1-8H3.

What are the key properties of trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane?

trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane has a molecular weight of 682.83 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[18-methyl-15-(4-methylphenyl)-25-trimethylsilyl-6-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]phenyl]silane is sourced from PubChem (CID 153453158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).