2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene

C34H24N2O2 — CID 101487258

IUPAC2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
SMILES[C-]#[N+]c1c(-c2ccccc2OCc2ccccc2)ccc(-c2ccccc2OCc2ccccc2)c1[N+]#[C-]
InChIInChI=1S/C34H24N2O2/c1-35-33-29(27-17-9-11-19-31(27)37-23-25-13-5-3-6-14-25)21-22-30(34(33)36-2)28-18-10-12-20-32(28)38-24-26-15-7-4-8-16-26/h3-22H,23-24H2
InChIKeyVKRUCUKIWLBPAK-UHFFFAOYSA-N
MW492.58 g/mol
LogP9.28
Rot. Bonds8

About 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene

2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene (PubChem CID 101487258) has the molecular formula C34H24N2O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
PubChem CID101487258
Molecular FormulaC34H24N2O2
Molecular Weight492.58 g/mol
Exact Mass492.18
IUPAC Name2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
SMILES[C-]#[N+]c1c(-c2ccccc2OCc2ccccc2)ccc(-c2ccccc2OCc2ccccc2)c1[N+]#[C-]
InChIInChI=1S/C34H24N2O2/c1-35-33-29(27-17-9-11-19-31(27)37-23-25-13-5-3-6-14-25)21-22-30(34(33)36-2)28-18-10-12-20-32(28)38-24-26-15-7-4-8-16-26/h3-22H,23-24H2
InChIKeyVKRUCUKIWLBPAK-UHFFFAOYSA-N
XLogP9.28
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylmethoxyphenyl)pyridine-2,6-diamine
CID 139370202
3-(2-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 171854760
4-(2-phenylmethoxyphenyl)triazine
CID 129278501
2-phenylmethoxybenzenediazonium
CID 11334097
1-iodo-4-[(2-phenylphenoxy)methyl]benzene
CID 65489526
2-iodo-1-(2-phenylmethoxyphenyl)-4-(trifluoromethoxy)benzene
CID 172676595
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
3-chloro-5-(2-phenylmethoxyphenyl)pyridin-4-amine
CID 176729997
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
2-(2-aminophenyl)-3-phenylmethoxyaniline
CID 68789108
4-(2-phenylmethoxyphenyl)pyridine-3-carbaldehyde
CID 13115153
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene?
The IUPAC name of 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene (CID 101487258) is 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene?
The canonical SMILES for 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene is [C-]#[N+]c1c(-c2ccccc2OCc2ccccc2)ccc(-c2ccccc2OCc2ccccc2)c1[N+]#[C-].
What is the InChIKey of 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene?
The InChIKey is VKRUCUKIWLBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O2/c1-35-33-29(27-17-9-11-19-31(27)37-23-25-13-5-3-6-14-25)21-22-30(34(33)36-2)28-18-10-12-20-32(28)38-24-26-15-7-4-8-16-26/h3-22H,23-24H2.
What are the key properties of 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene?
2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene has a molecular weight of 492.58 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 101487258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).