(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene

C35H28N4O4 — CID 175083414

IUPAC(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene
SMILESO=C=NC(CCCC(N=C=O)C(N=C=O)(c1ccccc1)c1ccccc1)C(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28N4O4/c40-24-36-32(34(38-26-42,28-14-5-1-6-15-28)29-16-7-2-8-17-29)22-13-23-33(37-25-41)35(39-27-43,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-23H2
InChIKeySMJUXAFICVQZSV-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.12
Rot. Bonds14

About (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene

(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene (PubChem CID 175083414) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene.

Molecular Properties

Compound Name(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene
PubChem CID175083414
Molecular FormulaC35H28N4O4
Molecular Weight568.63 g/mol
Exact Mass568.21
IUPAC Name(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene
SMILESO=C=NC(CCCC(N=C=O)C(N=C=O)(c1ccccc1)c1ccccc1)C(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28N4O4/c40-24-36-32(34(38-26-42,28-14-5-1-6-15-28)29-16-7-2-8-17-29)22-13-23-33(37-25-41)35(39-27-43,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-23H2
InChIKeySMJUXAFICVQZSV-UHFFFAOYSA-N
XLogP6.12
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
(1,3-diisocyanato-1-phenylpropyl)benzene
CID 57279386
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
6-sulfanyl-2-tritylhexanal
CID 87059913
2,4-diisocyanatobutan-2-ylbenzene
CID 87906482
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
CID 88683427
1,1'-biphenyl;chloro(diisocyanato)methane
CID 174916077
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
2-phenyl-2,2-bis(sulfanyl)acetaldehyde
CID 90879722

Frequently Asked Questions

What is the IUPAC name of (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene?
The IUPAC name of (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene (CID 175083414) is (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene.
What is the SMILES notation for (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene?
The canonical SMILES for (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene is O=C=NC(CCCC(N=C=O)C(N=C=O)(c1ccccc1)c1ccccc1)C(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene?
The InChIKey is SMJUXAFICVQZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O4/c40-24-36-32(34(38-26-42,28-14-5-1-6-15-28)29-16-7-2-8-17-29)22-13-23-33(37-25-41)35(39-27-43,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-23H2.
What are the key properties of (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene?
(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene has a molecular weight of 568.63 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene is sourced from PubChem (CID 175083414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).