4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline

C38H25N3O2 — CID 11017140

IUPAC4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
SMILESC#Cc1ccc(-n2c3ccc(C#Cc4ccc(N(C)C)cc4)cc3c3cc(C#Cc4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C38H25N3O2/c1-4-27-9-19-33(20-10-27)40-37-23-15-30(7-5-28-11-17-32(18-12-28)39(2)3)25-35(37)36-26-31(16-24-38(36)40)8-6-29-13-21-34(22-14-29)41(42)43/h1,9-26H,2-3H3
InChIKeyKEHNVICPBJBSPG-UHFFFAOYSA-N
MW555.64 g/mol
LogP7.54
Rot. Bonds3

About 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline

4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 11017140) has the molecular formula C38H25N3O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
PubChem CID11017140
Molecular FormulaC38H25N3O2
Molecular Weight555.64 g/mol
Exact Mass555.19
IUPAC Name4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
SMILESC#Cc1ccc(-n2c3ccc(C#Cc4ccc(N(C)C)cc4)cc3c3cc(C#Cc4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C38H25N3O2/c1-4-27-9-19-33(20-10-27)40-37-23-15-30(7-5-28-11-17-32(18-12-28)39(2)3)25-35(37)36-26-31(16-24-38(36)40)8-6-29-13-21-34(22-14-29)41(42)43/h1,9-26H,2-3H3
InChIKeyKEHNVICPBJBSPG-UHFFFAOYSA-N
XLogP7.54
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
9-(4-bromophenyl)-3,6-diethynylcarbazole
CID 25185238
4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
CID 91755727
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
CID 46211216
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline (CID 11017140) is 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline is C#Cc1ccc(-n2c3ccc(C#Cc4ccc(N(C)C)cc4)cc3c3cc(C#Cc4ccc([N+](=O)[O-])cc4)ccc32)cc1.
What is the InChIKey of 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is KEHNVICPBJBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O2/c1-4-27-9-19-33(20-10-27)40-37-23-15-30(7-5-28-11-17-32(18-12-28)39(2)3)25-35(37)36-26-31(16-24-38(36)40)8-6-29-13-21-34(22-14-29)41(42)43/h1,9-26H,2-3H3.
What are the key properties of 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 555.64 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 11017140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).