9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole

C41H25N3O — CID 153462820

IUPAC9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1
InChIInChI=1S/C41H25N3O/c1-41(2)34-11-7-5-9-27(34)30-22-33-32-19-24(13-18-39(32)45-40(33)23-35(30)41)29-20-25(42-3)14-16-37(29)44-36-12-8-6-10-28(36)31-21-26(43-4)15-17-38(31)44/h5-23H,1-2H3
InChIKeyFAYNNBQVOIIKEH-UHFFFAOYSA-N
MW575.67 g/mol
LogP11.76
Rot. Bonds2

About 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole

9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole (PubChem CID 153462820) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
PubChem CID153462820
Molecular FormulaC41H25N3O
Molecular Weight575.67 g/mol
Exact Mass575.20
IUPAC Name9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1
InChIInChI=1S/C41H25N3O/c1-41(2)34-11-7-5-9-27(34)30-22-33-32-19-24(13-18-39(32)45-40(33)23-35(30)41)29-20-25(42-3)14-16-37(29)44-36-12-8-6-10-28(36)31-21-26(43-4)15-17-38(31)44/h5-23H,1-2H3
InChIKeyFAYNNBQVOIIKEH-UHFFFAOYSA-N
XLogP11.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-isocyanophenyl]-3-isocyanocarbazole;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 158973456
3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-yl-6-isocyanocarbazole
CID 123363560
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-9-naphthalen-2-ylcarbazole
CID 140907331
2-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223314
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
5-[3-(3-carbazol-9-ylphenyl)phenyl]-2-isocyano-7,7-dimethylindeno[2,1-b]carbazole
CID 140822849
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986
9-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3,5-diphenylphenyl)-6-phenylcarbazole
CID 146647790
10-[2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 140761319
5-(8-carbazol-9-yldibenzofuran-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 89472024
11-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]benzo[a]carbazole
CID 140907221

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole?
The IUPAC name of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole (CID 153462820) is 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole?
The canonical SMILES for 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1.
What is the InChIKey of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole?
The InChIKey is FAYNNBQVOIIKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-41(2)34-11-7-5-9-27(34)30-22-33-32-19-24(13-18-39(32)45-40(33)23-35(30)41)29-20-25(42-3)14-16-37(29)44-36-12-8-6-10-28(36)31-21-26(43-4)15-17-38(31)44/h5-23H,1-2H3.
What are the key properties of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole?
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole has a molecular weight of 575.67 g/mol, XLogP of 11.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole is sourced from PubChem (CID 153462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).