[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate

C40H40O3 — CID 150285642

IUPAC[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1-c1ccc(CCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H40O3/c41-39(42)43-38-26-16-15-25-37(38)33-29-27-32(28-30-33)18-8-3-1-2-4-17-31-40(34-19-9-5-10-20-34,35-21-11-6-12-22-35)36-23-13-7-14-24-36/h5-7,9-16,19-30H,1-4,8,17-18,31H2,(H,41,42)
InChIKeyGGNGINALENIRCE-UHFFFAOYSA-N
MW568.76 g/mol
LogP10.72
Rot. Bonds14

About [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate

[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate (PubChem CID 150285642) has the molecular formula C40H40O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate
PubChem CID150285642
Molecular FormulaC40H40O3
Molecular Weight568.76 g/mol
Exact Mass568.30
IUPAC Name[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1-c1ccc(CCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H40O3/c41-39(42)43-38-26-16-15-25-37(38)33-29-27-32(28-30-33)18-8-3-1-2-4-17-31-40(34-19-9-5-10-20-34,35-21-11-6-12-22-35)36-23-13-7-14-24-36/h5-7,9-16,19-30H,1-4,8,17-18,31H2,(H,41,42)
InChIKeyGGNGINALENIRCE-UHFFFAOYSA-N
XLogP10.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
[2-[4-[(3-butyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
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4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
13,13,13-triphenyltridecan-1-ol
CID 150406449
2-(4-octylphenyl)benzoic acid
CID 23035037
bis[2-[4-(2-phenylpropan-2-yl)phenyl]phenyl] carbonate
CID 66629129
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[2-(4-naphthalen-2-ylphenyl)phenyl] hydrogen carbonate
CID 66629221
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136

Frequently Asked Questions

What is the IUPAC name of [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate (CID 150285642) is [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1-c1ccc(CCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is GGNGINALENIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O3/c41-39(42)43-38-26-16-15-25-37(38)33-29-27-32(28-30-33)18-8-3-1-2-4-17-31-40(34-19-9-5-10-20-34,35-21-11-6-12-22-35)36-23-13-7-14-24-36/h5-7,9-16,19-30H,1-4,8,17-18,31H2,(H,41,42).
What are the key properties of [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate?
[2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 568.76 g/mol, XLogP of 10.72, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(9,9,9-triphenylnonyl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 150285642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).