4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine

C76H52BCl2N7O5 — CID 161224474

IUPAC4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine
SMILESCC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.[C-]#[N+]c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N.[C-]#[N+]c1cc(Cl)c(Cl)cc1C#N
InChIInChI=1S/C44H26N4O2.C24H24BNO3.C8H2Cl2N2/c1-46-36-27-35(30-20-24-33(25-21-30)48-39-12-4-8-16-43(39)50-44-17-9-5-13-40(44)48)34(26-31(36)28-45)29-18-22-32(23-19-29)47-37-10-2-6-14-41(37)49-42-15-7-3-11-38(42)47;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;1-12-8-3-7(10)6(9)2-5(8)4-11/h2-27H;5-16H,1-4H3;2-3H
InChIKeyUXYBBECUXJUJTE-UHFFFAOYSA-N
MW1225.01 g/mol
LogP21.57
Rot. Bonds6

About 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine

4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine (PubChem CID 161224474) has the molecular formula C76H52BCl2N7O5 and a molecular weight of 1225.01 g/mol. Its IUPAC name is 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine.

Molecular Properties

Compound Name4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine
PubChem CID161224474
Molecular FormulaC76H52BCl2N7O5
Molecular Weight1225.01 g/mol
Exact Mass1223.35
IUPAC Name4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine
SMILESCC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.[C-]#[N+]c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N.[C-]#[N+]c1cc(Cl)c(Cl)cc1C#N
InChIInChI=1S/C44H26N4O2.C24H24BNO3.C8H2Cl2N2/c1-46-36-27-35(30-20-24-33(25-21-30)48-39-12-4-8-16-43(39)50-44-17-9-5-13-40(44)48)34(26-31(36)28-45)29-18-22-32(23-19-29)47-37-10-2-6-14-41(37)49-42-15-7-3-11-38(42)47;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;1-12-8-3-7(10)6(9)2-5(8)4-11/h2-27H;5-16H,1-4H3;2-3H
InChIKeyUXYBBECUXJUJTE-UHFFFAOYSA-N
XLogP21.57
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.01
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(4-carbazol-9-ylphenyl)-2-isocyanobenzonitrile;4,5-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-2-isocyanobenzonitrile;2-isocyano-3,6-bis(4-phenoxazin-10-ylphenyl)benzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;2-isocyano-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile;2,3,4,5-tetrakis(4-carbazol-9-ylphenyl)-6-isocyanobenzonitrile
CID 158221689
2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157097567
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
2-[4-(2-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322892
CID 158859135
CID 158859135
10-[3,4-bis(4-methylphenyl)phenyl]phenoxazine
CID 58251267
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174258908
10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoselenazine
CID 172808799
2,6-bis(4-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 155034855
2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile
CID 171431279
3-[3-cyano-2,5-di(phenoxazin-10-yl)phenyl]-2,5-di(phenoxazin-10-yl)benzonitrile
CID 135273556

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine?
The IUPAC name of 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine (CID 161224474) is 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine.
What is the SMILES notation for 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine?
The canonical SMILES for 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine is CC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.[C-]#[N+]c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N.[C-]#[N+]c1cc(Cl)c(Cl)cc1C#N.
What is the InChIKey of 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine?
The InChIKey is UXYBBECUXJUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2.C24H24BNO3.C8H2Cl2N2/c1-46-36-27-35(30-20-24-33(25-21-30)48-39-12-4-8-16-43(39)50-44-17-9-5-13-40(44)48)34(26-31(36)28-45)29-18-22-32(23-19-29)47-37-10-2-6-14-41(37)49-42-15-7-3-11-38(42)47;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;1-12-8-3-7(10)6(9)2-5(8)4-11/h2-27H;5-16H,1-4H3;2-3H.
What are the key properties of 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine?
4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine has a molecular weight of 1225.01 g/mol, XLogP of 21.57, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine is sourced from PubChem (CID 161224474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).