[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

C52H44N6O — CID 67885369

IUPAC[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILESCCCc1nc(/C=C\c2cccc3ccccc23)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H44N6O/c1-2-17-50-53-48(35-34-40-20-16-19-39-18-12-13-27-45(39)40)49(37-59)57(50)36-38-30-32-41(33-31-38)46-28-14-15-29-47(46)51-54-55-56-58(51)52(42-21-6-3-7-22-42,43-23-8-4-9-24-43)44-25-10-5-11-26-44/h3-16,18-35,59H,2,17,36-37H2,1H3/b35-34-
InChIKeySJPCKMBDNMDJRE-KNWKATPGSA-N
MW768.97 g/mol
LogP10.86
Rot. Bonds13

About [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (PubChem CID 67885369) has the molecular formula C52H44N6O and a molecular weight of 768.97 g/mol. Its IUPAC name is [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
PubChem CID67885369
Molecular FormulaC52H44N6O
Molecular Weight768.97 g/mol
Exact Mass768.36
IUPAC Name[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILESCCCc1nc(/C=C\c2cccc3ccccc23)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H44N6O/c1-2-17-50-53-48(35-34-40-20-16-19-39-18-12-13-27-45(39)40)49(37-59)57(50)36-38-30-32-41(33-31-38)46-28-14-15-29-47(46)51-54-55-56-58(51)52(42-21-6-3-7-22-42,43-23-8-4-9-24-43)44-25-10-5-11-26-44/h3-16,18-35,59H,2,17,36-37H2,1H3/b35-34-
InChIKeySJPCKMBDNMDJRE-KNWKATPGSA-N
XLogP10.86
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol
CID 160928659
2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
CID 54428676
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454
(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate
CID 19094431
2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19106917
ethyl 2-propyl-5-(1-sulfanylethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86688798
2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
CID 19002114
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
5-(2-methylprop-2-enoylamino)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 86752767
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The IUPAC name of [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (CID 67885369) is [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The canonical SMILES for [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is CCCc1nc(/C=C\c2cccc3ccccc23)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The InChIKey is SJPCKMBDNMDJRE-KNWKATPGSA-N. The full InChI is InChI=1S/C52H44N6O/c1-2-17-50-53-48(35-34-40-20-16-19-39-18-12-13-27-45(39)40)49(37-59)57(50)36-38-30-32-41(33-31-38)46-28-14-15-29-47(46)51-54-55-56-58(51)52(42-21-6-3-7-22-42,43-23-8-4-9-24-43)44-25-10-5-11-26-44/h3-16,18-35,59H,2,17,36-37H2,1H3/b35-34-.
What are the key properties of [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
[5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 768.97 g/mol, XLogP of 10.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-naphthalen-1-ylethenyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 67885369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).