1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

C72H59N7O6 — CID 167577807

IUPAC1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1.[C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1[N+]#[C-].[C-]#[N+]c1ccc([N+](=O)[O-])cc1[N+]#[C-]
InChIInChI=1S/C40H30N4O2.C24H26O2.C8H3N3O2/c1-39(2,31-12-17-33(18-13-31)45-35-16-7-27(25-41)28(23-35)26-42)29-8-10-30(11-9-29)40(3,4)32-14-19-34(20-15-32)46-36-21-22-37(43-5)38(24-36)44-6;1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20;1-9-7-4-3-6(11(12)13)5-8(7)10-2/h7-24H,1-4H3;5-16,25-26H,1-4H3;3-5H
InChIKeyGTTZKHVRTQMXEH-UHFFFAOYSA-N
MW1118.31 g/mol
LogP19.21
Rot. Bonds13

About 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (PubChem CID 167577807) has the molecular formula C72H59N7O6 and a molecular weight of 1118.31 g/mol. Its IUPAC name is 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
PubChem CID167577807
Molecular FormulaC72H59N7O6
Molecular Weight1118.31 g/mol
Exact Mass1117.45
IUPAC Name1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1.[C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1[N+]#[C-].[C-]#[N+]c1ccc([N+](=O)[O-])cc1[N+]#[C-]
InChIInChI=1S/C40H30N4O2.C24H26O2.C8H3N3O2/c1-39(2,31-12-17-33(18-13-31)45-35-16-7-27(25-41)28(23-35)26-42)29-8-10-30(11-9-29)40(3,4)32-14-19-34(20-15-32)46-36-21-22-37(43-5)38(24-36)44-6;1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20;1-9-7-4-3-6(11(12)13)5-8(7)10-2/h7-24H,1-4H3;5-16,25-26H,1-4H3;3-5H
InChIKeyGTTZKHVRTQMXEH-UHFFFAOYSA-N
XLogP19.21
TPSA167.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.31
LogP ≤ 519.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol with MolForge

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Related Compounds

4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 160767695
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
CID 161103659
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile
CID 160587801
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
[4-[[[4-[4-(3,4-diisocyanophenoxy)benzoyl]oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-(3,4-dicyanophenoxy)benzoate;[4-[[[4-(4-hydroxybenzoyl)oxy-2-methylbutyl]-dimethylsilyl]oxy-dimethylsilyl]-3-methylbutyl] 4-hydroxybenzoate
CID 158773948
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The IUPAC name of 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (CID 167577807) is 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The canonical SMILES for 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1.[C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(C)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1[N+]#[C-].[C-]#[N+]c1ccc([N+](=O)[O-])cc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The InChIKey is GTTZKHVRTQMXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O2.C24H26O2.C8H3N3O2/c1-39(2,31-12-17-33(18-13-31)45-35-16-7-27(25-41)28(23-35)26-42)29-8-10-30(11-9-29)40(3,4)32-14-19-34(20-15-32)46-36-21-22-37(43-5)38(24-36)44-6;1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20;1-9-7-4-3-6(11(12)13)5-8(7)10-2/h7-24H,1-4H3;5-16,25-26H,1-4H3;3-5H.
What are the key properties of 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol has a molecular weight of 1118.31 g/mol, XLogP of 19.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 167577807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).