[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane

C47H52N2Si+2 — CID 174099773

IUPAC[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane
SMILESC=C1C2C(CCc3ccccc3-c3cc4c(c(-c5ccccc5)[n+]31)CCCC4)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C47H52N2Si/c1-32-46-42(40-24-14-15-25-41(40)43-30-37(28-33-16-8-9-17-33)45(31-48(43)46)50(2,3)4)27-26-34-18-10-12-22-38(34)44-29-36-21-11-13-23-39(36)47(49(32)44)35-19-6-5-7-20-35/h5-7,10,12,14-15,18-20,22,24-25,29-31,33,42,46H,1,8-9,11,13,16-17,21,23,26-28H2,2-4H3/q+2
InChIKeyTZAKGPOOBIAVEF-UHFFFAOYSA-N
MW673.03 g/mol
LogP10.17
Rot. Bonds4

About [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane

[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane (PubChem CID 174099773) has the molecular formula C47H52N2Si+2 and a molecular weight of 673.03 g/mol. Its IUPAC name is [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane.

Molecular Properties

Compound Name[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane
PubChem CID174099773
Molecular FormulaC47H52N2Si+2
Molecular Weight673.03 g/mol
Exact Mass672.39
IUPAC Name[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane
SMILESC=C1C2C(CCc3ccccc3-c3cc4c(c(-c5ccccc5)[n+]31)CCCC4)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C47H52N2Si/c1-32-46-42(40-24-14-15-25-41(40)43-30-37(28-33-16-8-9-17-33)45(31-48(43)46)50(2,3)4)27-26-34-18-10-12-22-38(34)44-29-36-21-11-13-23-39(36)47(49(32)44)35-19-6-5-7-20-35/h5-7,10,12,14-15,18-20,22,24-25,29-31,33,42,46H,1,8-9,11,13,16-17,21,23,26-28H2,2-4H3/q+2
InChIKeyTZAKGPOOBIAVEF-UHFFFAOYSA-N
XLogP10.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane?
The IUPAC name of [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane (CID 174099773) is [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane.
What is the SMILES notation for [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane?
The canonical SMILES for [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane is C=C1C2C(CCc3ccccc3-c3cc4c(c(-c5ccccc5)[n+]31)CCCC4)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane?
The InChIKey is TZAKGPOOBIAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2Si/c1-32-46-42(40-24-14-15-25-41(40)43-30-37(28-33-16-8-9-17-33)45(31-48(43)46)50(2,3)4)27-26-34-18-10-12-22-38(34)44-29-36-21-11-13-23-39(36)47(49(32)44)35-19-6-5-7-20-35/h5-7,10,12,14-15,18-20,22,24-25,29-31,33,42,46H,1,8-9,11,13,16-17,21,23,26-28H2,2-4H3/q+2.
What are the key properties of [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane?
[30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane has a molecular weight of 673.03 g/mol, XLogP of 10.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [30-(cyclopentylmethyl)-2-methylidene-4-phenyl-3,33-diazoniaheptacyclo[19.12.0.03,12.05,10.013,18.022,27.028,33]tritriaconta-3(12),4,10,13,15,17,22,24,26,28(33),29,31-dodecaen-31-yl]-trimethylsilane is sourced from PubChem (CID 174099773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).