2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C33H31BrN4O2Si — CID 87287642

IUPAC2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1c(-c2c(C#N)cccc2C#N)nc2c3ccc(Br)cc3c3cc(OCC4CC4)ccc3c21
InChIInChI=1S/C33H31BrN4O2Si/c1-41(2,3)14-13-39-20-38-32-27-12-10-25(40-19-21-7-8-21)16-29(27)28-15-24(34)9-11-26(28)31(32)37-33(38)30-22(17-35)5-4-6-23(30)18-36/h4-6,9-12,15-16,21H,7-8,13-14,19-20H2,1-3H3
InChIKeyNTRTXDHBVCIMNR-UHFFFAOYSA-N
MW623.63 g/mol
LogP8.62
Rot. Bonds9

About 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 87287642) has the molecular formula C33H31BrN4O2Si and a molecular weight of 623.63 g/mol. Its IUPAC name is 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID87287642
Molecular FormulaC33H31BrN4O2Si
Molecular Weight623.63 g/mol
Exact Mass622.14
IUPAC Name2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1c(-c2c(C#N)cccc2C#N)nc2c3ccc(Br)cc3c3cc(OCC4CC4)ccc3c21
InChIInChI=1S/C33H31BrN4O2Si/c1-41(2,3)14-13-39-20-38-32-27-12-10-25(40-19-21-7-8-21)16-29(27)28-15-24(34)9-11-26(28)31(32)37-33(38)30-22(17-35)5-4-6-23(30)18-36/h4-6,9-12,15-16,21H,7-8,13-14,19-20H2,1-3H3
InChIKeyNTRTXDHBVCIMNR-UHFFFAOYSA-N
XLogP8.62
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 87287642) is 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is C[Si](C)(C)CCOCn1c(-c2c(C#N)cccc2C#N)nc2c3ccc(Br)cc3c3cc(OCC4CC4)ccc3c21.
What is the InChIKey of 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is NTRTXDHBVCIMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN4O2Si/c1-41(2,3)14-13-39-20-38-32-27-12-10-25(40-19-21-7-8-21)16-29(27)28-15-24(34)9-11-26(28)31(32)37-33(38)30-22(17-35)5-4-6-23(30)18-36/h4-6,9-12,15-16,21H,7-8,13-14,19-20H2,1-3H3.
What are the key properties of 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 623.63 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-9-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 87287642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).