[27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C48H41N3OSi+2 — CID 167355389

About [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355389) has the molecular formula C48H41N3OSi+2 and a molecular weight of 703.96 g/mol. Its IUPAC name is [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• PubChem CID: 167355389
• Molecular Formula: C48H41N3OSi+2
• Molecular Weight: 703.96 g/mol
• Exact Mass: 703.30
• IUPAC Name: [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc(-n2c3[n+](c4c5ccccc5ccc42)C2(c4ccccc4-c4ccc([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)cc1
• InChI: InChI=1S/C48H41N3OSi/c1-47(2,3)31-20-22-32(23-21-31)50-41-27-19-30-13-7-8-14-34(30)44(41)51-46(50)43-39(26-25-36-35-15-10-12-18-42(35)52-45(36)43)48(51)38-17-11-9-16-37(38)40-28-24-33(29-49(40)48)53(4,5)6/h7-29H,1-6H3/q+2
• InChIKey: QQAJUGHEPIYVBF-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.96
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The IUPAC name of [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355389) is [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

What is the SMILES notation for [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The canonical SMILES for [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is CC(C)(C)c1ccc(-n2c3[n+](c4c5ccccc5ccc42)C2(c4ccccc4-c4ccc([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)cc1.

What is the InChIKey of [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

The InChIKey is QQAJUGHEPIYVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3OSi/c1-47(2,3)31-20-22-32(23-21-31)50-41-27-19-30-13-7-8-14-34(30)44(41)51-46(50)43-39(26-25-36-35-15-10-12-18-42(35)52-45(36)43)48(51)38-17-11-9-16-37(38)40-28-24-33(29-49(40)48)53(4,5)6/h7-29H,1-6H3/q+2.

What are the key properties of [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?

[27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 703.96 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [27-(4-tert-butylphenyl)spiro[4-oxa-27-aza-16-azoniaheptacyclo[14.11.0.02,14.03,11.05,10.017,26.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(26),18,20,22,24-dodecaene-15,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).