2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile

C48H32N4O4 — CID 126727996

IUPAC2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C#CC(C#Cc2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C48H32N4O4/c1-53-37-17-21-45-41(25-37)42-26-38(54-2)18-22-46(42)51(45)35-13-7-31(8-14-35)5-11-33(34(29-49)30-50)12-6-32-9-15-36(16-10-32)52-47-23-19-39(55-3)27-43(47)44-28-40(56-4)20-24-48(44)52/h7-10,13-28H,1-4H3
InChIKeyUBRRKTVXEISCDT-UHFFFAOYSA-N
MW728.81 g/mol
LogP9.66
Rot. Bonds6

About 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile

2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile (PubChem CID 126727996) has the molecular formula C48H32N4O4 and a molecular weight of 728.81 g/mol. Its IUPAC name is 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile
PubChem CID126727996
Molecular FormulaC48H32N4O4
Molecular Weight728.81 g/mol
Exact Mass728.24
IUPAC Name2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C#CC(C#Cc2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C48H32N4O4/c1-53-37-17-21-45-41(25-37)42-26-38(54-2)18-22-46(42)51(45)35-13-7-31(8-14-35)5-11-33(34(29-49)30-50)12-6-32-9-15-36(16-10-32)52-47-23-19-39(55-3)27-43(47)44-28-40(56-4)20-24-48(44)52/h7-10,13-28H,1-4H3
InChIKeyUBRRKTVXEISCDT-UHFFFAOYSA-N
XLogP9.66
TPSA94.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]ethynamine
CID 144963426
4-[4-[tris[4-(3,6-dimethoxycarbazol-9-yl)phenyl]methyl]phenyl]benzonitrile
CID 122429682
3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
CID 132541703
9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
3,6-dimethoxy-9-[4-[4-(3-methoxycarbazol-9-yl)phenyl]sulfanylphenyl]carbazole
CID 144918544
2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
CID 138735973
2-[2-cyano-5-(3-methoxycarbazol-9-yl)phenyl]-4-(3-methoxycarbazol-9-yl)benzonitrile
CID 138749753
9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
4-(N-[3-carbazol-9-yl-5-(3,6-dimethoxycarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990024
9-(4-formylphenyl)-6-[6-[6-methoxy-9-(4-methoxyphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazol-3-yl]carbazole-3-carbaldehyde
CID 148796534
9-[4-[[4-(2,7-dimethoxycarbazol-9-yl)phenyl]disulfanyl]phenyl]-2,7-dimethoxycarbazole
CID 177244536
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile (CID 126727996) is 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(C#CC(C#Cc2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile?
The InChIKey is UBRRKTVXEISCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O4/c1-53-37-17-21-45-41(25-37)42-26-38(54-2)18-22-46(42)51(45)35-13-7-31(8-14-35)5-11-33(34(29-49)30-50)12-6-32-9-15-36(16-10-32)52-47-23-19-39(55-3)27-43(47)44-28-40(56-4)20-24-48(44)52/h7-10,13-28H,1-4H3.
What are the key properties of 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile?
2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile has a molecular weight of 728.81 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-bis[4-(3,6-dimethoxycarbazol-9-yl)phenyl]penta-1,4-diyn-3-ylidene]propanedinitrile is sourced from PubChem (CID 126727996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).