2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile

C46H37N3 — CID 102283444

IUPAC2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc(C#Cc3ccc(C=C(C#N)C#N)cc3)cc2)cc1
InChIInChI=1S/C46H37N3/c1-45(2,3)38-21-25-43-41(28-38)42-29-39(46(4,5)6)22-26-44(42)49(43)40-23-19-35(20-24-40)14-13-33-9-7-32(8-10-33)11-12-34-15-17-36(18-16-34)27-37(30-47)31-48/h7-10,15-29H,1-6H3
InChIKeyXNMKSEDKUYGJJO-UHFFFAOYSA-N
MW631.82 g/mol
LogP10.61
Rot. Bonds2

About 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile

2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile (PubChem CID 102283444) has the molecular formula C46H37N3 and a molecular weight of 631.82 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile
PubChem CID102283444
Molecular FormulaC46H37N3
Molecular Weight631.82 g/mol
Exact Mass631.30
IUPAC Name2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc(C#Cc3ccc(C=C(C#N)C#N)cc3)cc2)cc1
InChIInChI=1S/C46H37N3/c1-45(2,3)38-21-25-43-41(28-38)42-29-39(46(4,5)6)22-26-44(42)49(43)40-23-19-35(20-24-40)14-13-33-9-7-32(8-10-33)11-12-34-15-17-36(18-16-34)27-37(30-47)31-48/h7-10,15-29H,1-6H3
InChIKeyXNMKSEDKUYGJJO-UHFFFAOYSA-N
XLogP10.61
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 122397908
2,7-bis[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]fluoren-9-one
CID 44518592
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
7-tert-butyl-9-phenylcarbazole-3-carbonitrile
CID 164818835
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
[(E)-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]methylideneamino] acetate
CID 177493893
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
CID 46211216
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile (CID 102283444) is 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C#Cc2ccc(C#Cc3ccc(C=C(C#N)C#N)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The InChIKey is XNMKSEDKUYGJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3/c1-45(2,3)38-21-25-43-41(28-38)42-29-39(46(4,5)6)22-26-44(42)49(43)40-23-19-35(20-24-40)14-13-33-9-7-32(8-10-33)11-12-34-15-17-36(18-16-34)27-37(30-47)31-48/h7-10,15-29H,1-6H3.
What are the key properties of 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile has a molecular weight of 631.82 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 102283444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).