benzhydrylbenzene triisocyanate

C22H16N3O3-3 — CID 21225664

IUPACbenzhydrylbenzene triisocyanate
SMILES[N-]=C=O.[N-]=C=O.[N-]=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.3CNO/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;;;/q;3*-1
InChIKeyVRAUJXQSZQHFAZ-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.54
Rot. Bonds3

About benzhydrylbenzene triisocyanate

benzhydrylbenzene triisocyanate (PubChem CID 21225664) has the molecular formula C22H16N3O3-3 and a molecular weight of 370.39 g/mol. Its IUPAC name is benzhydrylbenzene triisocyanate.

Molecular Properties

Compound Namebenzhydrylbenzene triisocyanate
PubChem CID21225664
Molecular FormulaC22H16N3O3-3
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC Namebenzhydrylbenzene triisocyanate
SMILES[N-]=C=O.[N-]=C=O.[N-]=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.3CNO/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;;;/q;3*-1
InChIKeyVRAUJXQSZQHFAZ-UHFFFAOYSA-N
XLogP4.54
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze benzhydrylbenzene triisocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydrylbenzene;isocyanic acid
CID 172798878
lithium benzhydrylbenzene
CID 18381038
azane;benzhydrylbenzene
CID 70581647
tetraphenylphosphanium isocyanate
CID 23311576
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
CID 57450535
CID 57450535
benzhydrylbenzene;carbamoylurea;isocyanic acid
CID 174949846
1-benzhydryl-4-(4-benzhydrylphenyl)sulfonylbenzene
CID 175481180
benzhydrylbenzene;2-sulfanylacetic acid
CID 87429481
1,4-bis(4-benzhydrylphenyl)benzene;ethane
CID 159665111
1-iodo-4-[(4-iodophenyl)-phenylmethyl]benzene
CID 138659961
1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697

Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene triisocyanate?
The IUPAC name of benzhydrylbenzene triisocyanate (CID 21225664) is benzhydrylbenzene triisocyanate.
What is the SMILES notation for benzhydrylbenzene triisocyanate?
The canonical SMILES for benzhydrylbenzene triisocyanate is [N-]=C=O.[N-]=C=O.[N-]=C=O.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene triisocyanate?
The InChIKey is VRAUJXQSZQHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.3CNO/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;;;/q;3*-1.
What are the key properties of benzhydrylbenzene triisocyanate?
benzhydrylbenzene triisocyanate has a molecular weight of 370.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene triisocyanate is sourced from PubChem (CID 21225664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).