1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile

C35H31BN2O3 — CID 174109712

IUPAC1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile
SMILESCC1(C)Oc2cccc(-c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc21
InChIInChI=1S/C35H31BN2O3/c1-33(2)30-18-23(21-38)12-16-28(30)32-27(8-7-9-31(32)39-33)29-19-25(36-40-34(3,4)35(5,6)41-36)15-17-26(29)24-13-10-22(20-37)11-14-24/h7-19H,1-6H3
InChIKeyKAFVXMSCJBBMFJ-UHFFFAOYSA-N
MW538.46 g/mol
LogP7.36
Rot. Bonds3

About 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile

1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile (PubChem CID 174109712) has the molecular formula C35H31BN2O3 and a molecular weight of 538.46 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile
PubChem CID174109712
Molecular FormulaC35H31BN2O3
Molecular Weight538.46 g/mol
Exact Mass538.24
IUPAC Name1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile
SMILESCC1(C)Oc2cccc(-c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc21
InChIInChI=1S/C35H31BN2O3/c1-33(2)30-18-23(21-38)12-16-28(30)32-27(8-7-9-31(32)39-33)29-19-25(36-40-34(3,4)35(5,6)41-36)15-17-26(29)24-13-10-22(20-37)11-14-24/h7-19H,1-6H3
InChIKeyKAFVXMSCJBBMFJ-UHFFFAOYSA-N
XLogP7.36
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile
CID 156675419
2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168803043
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile
CID 153452270
4,4,5,5-tetramethyl-2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-1,3,2-dioxaborolane
CID 157187261
9,9-dimethyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]fluorene-2-carbonitrile
CID 169262107
5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159702515
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
CID 162467647
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 159038494
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile?
The IUPAC name of 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile (CID 174109712) is 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile.
What is the SMILES notation for 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile?
The canonical SMILES for 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile is CC1(C)Oc2cccc(-c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc21.
What is the InChIKey of 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile?
The InChIKey is KAFVXMSCJBBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BN2O3/c1-33(2)30-18-23(21-38)12-16-28(30)32-27(8-7-9-31(32)39-33)29-19-25(36-40-34(3,4)35(5,6)41-36)15-17-26(29)24-13-10-22(20-37)11-14-24/h7-19H,1-6H3.
What are the key properties of 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile?
1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile has a molecular weight of 538.46 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,6-dimethylbenzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 174109712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).