anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane

C54H67Cl3N2O4Si2 — CID 161171718

IUPACanthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane
SMILESC.C=CCC.C=CC[Si](CC=C)(CC=C)CCCCNC(=O)OCc1c2ccccc2cc2ccccc12.O=C(NCCCC[Si](Cl)(Cl)Cl)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H35NO2Si.C20H20Cl3NO2Si.C4H8.CH4/c1-4-18-33(19-5-2,20-6-3)21-12-11-17-30-29(31)32-23-28-26-15-9-7-13-24(26)22-25-14-8-10-16-27(25)28;21-27(22,23)12-6-5-11-24-20(25)26-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;1-3-4-2;/h4-10,13-16,22H,1-3,11-12,17-21,23H2,(H,30,31);1-4,7-10,13H,5-6,11-12,14H2,(H,24,25);3H,1,4H2,2H3;1H4
InChIKeyURGOWIPSPUNZCA-UHFFFAOYSA-N
MW970.67 g/mol
LogP16.88
Rot. Bonds21

About anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane

anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane (PubChem CID 161171718) has the molecular formula C54H67Cl3N2O4Si2 and a molecular weight of 970.67 g/mol. Its IUPAC name is anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane.

Molecular Properties

Compound Nameanthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane
PubChem CID161171718
Molecular FormulaC54H67Cl3N2O4Si2
Molecular Weight970.67 g/mol
Exact Mass968.37
IUPAC Nameanthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane
SMILESC.C=CCC.C=CC[Si](CC=C)(CC=C)CCCCNC(=O)OCc1c2ccccc2cc2ccccc12.O=C(NCCCC[Si](Cl)(Cl)Cl)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H35NO2Si.C20H20Cl3NO2Si.C4H8.CH4/c1-4-18-33(19-5-2,20-6-3)21-12-11-17-30-29(31)32-23-28-26-15-9-7-13-24(26)22-25-14-8-10-16-27(25)28;21-27(22,23)12-6-5-11-24-20(25)26-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;1-3-4-2;/h4-10,13-16,22H,1-3,11-12,17-21,23H2,(H,30,31);1-4,7-10,13H,5-6,11-12,14H2,(H,24,25);3H,1,4H2,2H3;1H4
InChIKeyURGOWIPSPUNZCA-UHFFFAOYSA-N
XLogP16.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.67
LogP ≤ 516.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane?
The IUPAC name of anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane (CID 161171718) is anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane.
What is the SMILES notation for anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane?
The canonical SMILES for anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane is C.C=CCC.C=CC[Si](CC=C)(CC=C)CCCCNC(=O)OCc1c2ccccc2cc2ccccc12.O=C(NCCCC[Si](Cl)(Cl)Cl)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane?
The InChIKey is URGOWIPSPUNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2Si.C20H20Cl3NO2Si.C4H8.CH4/c1-4-18-33(19-5-2,20-6-3)21-12-11-17-30-29(31)32-23-28-26-15-9-7-13-24(26)22-25-14-8-10-16-27(25)28;21-27(22,23)12-6-5-11-24-20(25)26-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19;1-3-4-2;/h4-10,13-16,22H,1-3,11-12,17-21,23H2,(H,30,31);1-4,7-10,13H,5-6,11-12,14H2,(H,24,25);3H,1,4H2,2H3;1H4.
What are the key properties of anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane?
anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane has a molecular weight of 970.67 g/mol, XLogP of 16.88, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane is sourced from PubChem (CID 161171718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).