benzhydrylbenzene;isocyanic acid

C22H19N3O3 — CID 172798878

IUPACbenzhydrylbenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1-3/h1-15,19H;3*2H
InChIKeyQORUGOXNWQUALA-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.57
Rot. Bonds3

About benzhydrylbenzene;isocyanic acid

benzhydrylbenzene;isocyanic acid (PubChem CID 172798878) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is benzhydrylbenzene;isocyanic acid.

Molecular Properties

Compound Namebenzhydrylbenzene;isocyanic acid
PubChem CID172798878
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Namebenzhydrylbenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1-3/h1-15,19H;3*2H
InChIKeyQORUGOXNWQUALA-UHFFFAOYSA-N
XLogP4.57
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzhydrylbenzene triisocyanate
CID 21225664
benzhydrylbenzene;carbamoylurea;isocyanic acid
CID 174949846
dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
isocyanic acid;1-phenylethylbenzene
CID 172750897
lithium benzhydrylbenzene
CID 18381038
azane;benzhydrylbenzene
CID 70581647
1-bromoethylbenzene;isocyanic acid
CID 154983763
benzene;isocyanic acid
CID 173039584
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
isocyanic acid;triphenylene
CID 172722620
isocyanic acid;triphenylene
CID 172793040

Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene;isocyanic acid?
The IUPAC name of benzhydrylbenzene;isocyanic acid (CID 172798878) is benzhydrylbenzene;isocyanic acid.
What is the SMILES notation for benzhydrylbenzene;isocyanic acid?
The canonical SMILES for benzhydrylbenzene;isocyanic acid is N=C=O.N=C=O.N=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;isocyanic acid?
The InChIKey is QORUGOXNWQUALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.3CHNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*2-1-3/h1-15,19H;3*2H.
What are the key properties of benzhydrylbenzene;isocyanic acid?
benzhydrylbenzene;isocyanic acid has a molecular weight of 373.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;isocyanic acid is sourced from PubChem (CID 172798878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).