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

C164H100N12O4 — CID 158973456

IUPAC3-(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
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/4C41H25N3O/c1-41(2)32-12-7-5-10-26(32)28-22-31-30-20-24(16-19-38(30)45-39(31)23-33(28)41)40-34(43-4)13-9-15-37(40)44-35-14-8-6-11-27(35)29-21-25(42-3)17-18-36(29)44;1-41(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;1-41(2)34-13-6-4-10-28(34)30-21-33-32-19-24(15-18-38(32)45-39(33)22-35(30)41)27-12-8-9-25(23-42)40(27)44-36-14-7-5-11-29(36)31-20-26(43-3)16-17-37(31)44;1-41(2)34-10-6-4-8-28(34)30-21-33-32-19-25(13-17-39(32)45-40(33)22-35(30)41)27-15-12-24(23-42)18-38(27)44-36-11-7-5-9-29(36)31-20-26(43-3)14-16-37(31)44/h2*5-23H,1-2H3;2*4-22H,1-2H3
InChIKeyJOCFTSWCYHITPX-UHFFFAOYSA-N
MW2302.68 g/mol
LogP45.67
Rot. Bonds8

About 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

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 (PubChem CID 158973456) has the molecular formula C164H100N12O4 and a molecular weight of 2302.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158973456
Molecular FormulaC164H100N12O4
Molecular Weight2302.68 g/mol
Exact Mass2300.80
IUPAC Name3-(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
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/4C41H25N3O/c1-41(2)32-12-7-5-10-26(32)28-22-31-30-20-24(16-19-38(30)45-39(31)23-33(28)41)40-34(43-4)13-9-15-37(40)44-35-14-8-6-11-27(35)29-21-25(42-3)17-18-36(29)44;1-41(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;1-41(2)34-13-6-4-10-28(34)30-21-33-32-19-24(15-18-38(32)45-39(33)22-35(30)41)27-12-8-9-25(23-42)40(27)44-36-14-7-5-11-29(36)31-20-26(43-3)16-17-37(31)44;1-41(2)34-10-6-4-8-28(34)30-21-33-32-19-25(13-17-39(32)45-40(33)22-35(30)41)27-15-12-24(23-42)18-38(27)44-36-11-7-5-9-29(36)31-20-26(43-3)14-16-37(31)44/h2*5-23H,1-2H3;2*4-22H,1-2H3
InChIKeyJOCFTSWCYHITPX-UHFFFAOYSA-N
XLogP45.67
TPSA146.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002302.68
LogP ≤ 545.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161315918
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 153462820
3-(2-carbazol-9-yl-5-isocyanophenyl)-12-phenyl-[1]benzofuro[2,3-a]carbazole;3-(2-carbazol-9-yl-6-isocyanophenyl)-12-phenyl-[1]benzofuro[2,3-a]carbazole;2-carbazol-9-yl-3-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-yl)benzonitrile;3-carbazol-9-yl-4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-3-yl)benzonitrile
CID 159603459
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
2-carbazol-9-yl-3-dibenzofuran-2-ylbenzonitrile;3-carbazol-9-yl-2-dibenzofuran-2-ylbenzonitrile;3-carbazol-9-yl-4-dibenzofuran-2-ylbenzonitrile;4-carbazol-9-yl-3-dibenzofuran-2-ylbenzonitrile
CID 158041549
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462882
3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161351527
2-(4-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(4-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-carbazol-9-yl-9-[3-isocyano-2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;4-carbazol-9-yl-9-[4-isocyano-2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 158148881
2-carbazol-9-yl-3-dibenzofuran-3-ylbenzonitrile;3-carbazol-9-yl-2-dibenzofuran-3-ylbenzonitrile;3-carbazol-9-yl-4-dibenzofuran-3-ylbenzonitrile;4-carbazol-9-yl-3-dibenzofuran-3-ylbenzonitrile
CID 161435826
2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
CID 153462784
9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
3-(4-carbazol-9-ylcarbazol-9-yl)-4-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-(4-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-carbazol-9-yl-9-[3-isocyano-2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159244859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c(-c2ccc3oc4cc5c(cc4c3c2)-c2ccccc2C5(C)C)c1.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(C#N)cccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1ccc2oc3cc4c(cc3c2c1)-c1ccccc1C4(C)C.
What is the InChIKey of 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?
The InChIKey is JOCFTSWCYHITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C41H25N3O/c1-41(2)32-12-7-5-10-26(32)28-22-31-30-20-24(16-19-38(30)45-39(31)23-33(28)41)40-34(43-4)13-9-15-37(40)44-35-14-8-6-11-27(35)29-21-25(42-3)17-18-36(29)44;1-41(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;1-41(2)34-13-6-4-10-28(34)30-21-33-32-19-24(15-18-38(32)45-39(33)22-35(30)41)27-12-8-9-25(23-42)40(27)44-36-14-7-5-11-29(36)31-20-26(43-3)16-17-37(31)44;1-41(2)34-10-6-4-8-28(34)30-21-33-32-19-25(13-17-39(32)45-40(33)22-35(30)41)27-15-12-24(23-42)18-38(27)44-36-11-7-5-9-29(36)31-20-26(43-3)14-16-37(31)44/h2*5-23H,1-2H3;2*4-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2302.68 g/mol, XLogP of 45.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158973456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).