2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile

C22H21N3 — CID 102047016

IUPAC2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
SMILESCCCCCCn1c2ccccc2c2cc(C=C(C#N)C#N)ccc21
InChIInChI=1S/C22H21N3/c1-2-3-4-7-12-25-21-9-6-5-8-19(21)20-14-17(10-11-22(20)25)13-18(15-23)16-24/h5-6,8-11,13-14H,2-4,7,12H2,1H3
InChIKeyDWOOLQUKNGKOMT-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.81
Rot. Bonds6

About 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile

2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile (PubChem CID 102047016) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
PubChem CID102047016
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
SMILESCCCCCCn1c2ccccc2c2cc(C=C(C#N)C#N)ccc21
InChIInChI=1S/C22H21N3/c1-2-3-4-7-12-25-21-9-6-5-8-19(21)20-14-17(10-11-22(20)25)13-18(15-23)16-24/h5-6,8-11,13-14H,2-4,7,12H2,1H3
InChIKeyDWOOLQUKNGKOMT-UHFFFAOYSA-N
XLogP5.81
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(9-ethylcarbazol-2-yl)methylidene]propanedinitrile
CID 88823200
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
benzene;9-octylcarbazole
CID 175067369
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
2-[[5-[(E)-2-[14,23-bis[(E)-2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 51051148
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
9-octylcarbazole-2-carbaldehyde
CID 71623415
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
2-[(9-naphthalen-1-ylcarbazol-3-yl)methylidene]propanedinitrile
CID 42640668
(9-dodecylcarbazol-3-yl)methanol
CID 151995019

Frequently Asked Questions

What is the IUPAC name of 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile (CID 102047016) is 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile is CCCCCCn1c2ccccc2c2cc(C=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile?
The InChIKey is DWOOLQUKNGKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-2-3-4-7-12-25-21-9-6-5-8-19(21)20-14-17(10-11-22(20)25)13-18(15-23)16-24/h5-6,8-11,13-14H,2-4,7,12H2,1H3.
What are the key properties of 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile?
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile has a molecular weight of 327.43 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 102047016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).