2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

C34H28N8O4S4 — CID 10723711

IUPAC2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCN(C)c1s/c(=N\c2ccc(/N=N/c3ccc(/N=c4/sc(-c5ccc([N+](=O)[O-])cc5)c(N(C)C)s4)cc3)cc2)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H28N8O4S4/c1-39(2)31-29(21-5-17-27(18-6-21)41(43)44)47-33(49-31)35-23-9-13-25(14-10-23)37-38-26-15-11-24(12-16-26)36-34-48-30(32(50-34)40(3)4)22-7-19-28(20-8-22)42(45)46/h5-20H,1-4H3/b35-33-,36-34-,38-37+
InChIKeyXQHWCTKKPKJZJF-ZTYOBMKYSA-N
MW740.92 g/mol
LogP10.10
Rot. Bonds10

About 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine

2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (PubChem CID 10723711) has the molecular formula C34H28N8O4S4 and a molecular weight of 740.92 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.

Molecular Properties

Compound Name2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
PubChem CID10723711
Molecular FormulaC34H28N8O4S4
Molecular Weight740.92 g/mol
Exact Mass740.11
IUPAC Name2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
SMILESCN(C)c1s/c(=N\c2ccc(/N=N/c3ccc(/N=c4/sc(-c5ccc([N+](=O)[O-])cc5)c(N(C)C)s4)cc3)cc2)sc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H28N8O4S4/c1-39(2)31-29(21-5-17-27(18-6-21)41(43)44)47-33(49-31)35-23-9-13-25(14-10-23)37-38-26-15-11-24(12-16-26)36-34-48-30(32(50-34)40(3)4)22-7-19-28(20-8-22)42(45)46/h5-20H,1-4H3/b35-33-,36-34-,38-37+
InChIKeyXQHWCTKKPKJZJF-ZTYOBMKYSA-N
XLogP10.10
TPSA142.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine with MolForge

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Related Compounds

2-(2,6-dimethylphenyl)imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
CID 10738867
2-tert-butylimino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine
CID 10616936
methyl-(4-nitrophenyl)diazene
CID 20760343
N,N-dimethyl-7-[5-[5-[5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-amine
CID 147109631
(4-nitrophenyl)-phenyldiazene
CID 17222
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
2-amino-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-4-ol;N,N-dimethylformamide
CID 146048896
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
CID 135510190
1-[4-[(4-nitrophenyl)diazenyl]phenyl]pyrrole-2,5-dione
CID 101057085
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The IUPAC name of 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine (CID 10723711) is 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine.
What is the SMILES notation for 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The canonical SMILES for 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is CN(C)c1s/c(=N\c2ccc(/N=N/c3ccc(/N=c4/sc(-c5ccc([N+](=O)[O-])cc5)c(N(C)C)s4)cc3)cc2)sc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
The InChIKey is XQHWCTKKPKJZJF-ZTYOBMKYSA-N. The full InChI is InChI=1S/C34H28N8O4S4/c1-39(2)31-29(21-5-17-27(18-6-21)41(43)44)47-33(49-31)35-23-9-13-25(14-10-23)37-38-26-15-11-24(12-16-26)36-34-48-30(32(50-34)40(3)4)22-7-19-28(20-8-22)42(45)46/h5-20H,1-4H3/b35-33-,36-34-,38-37+.
What are the key properties of 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine?
2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine has a molecular weight of 740.92 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-(dimethylamino)-5-(4-nitrophenyl)-1,3-dithiol-2-ylidene]amino]phenyl]diazenyl]phenyl]imino-N,N-dimethyl-5-(4-nitrophenyl)-1,3-dithiol-4-amine is sourced from PubChem (CID 10723711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).