4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline

C50H50N8O8S2 — CID 21063390

IUPAC4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(/C=N/Nc4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C50H50N8O8S2/c1-67(63,64)37-21-23-43(49(31-37)57(59)60)53-51-33-35-19-25-47-41(29-35)39-15-9-11-17-45(39)55(47)27-13-7-5-3-4-6-8-14-28-56-46-18-12-10-16-40(46)42-30-36(20-26-48(42)56)34-52-54-44-24-22-38(68(2,65)66)32-50(44)58(61)62/h9-12,15-26,29-34,53-54H,3-8,13-14,27-28H2,1-2H3/b51-33+,52-34+
InChIKeyJLKZWNWVUIOUBE-LSGBLIDPSA-N
MW955.13 g/mol
LogP11.24
Rot. Bonds21

About 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline

4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline (PubChem CID 21063390) has the molecular formula C50H50N8O8S2 and a molecular weight of 955.13 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline
PubChem CID21063390
Molecular FormulaC50H50N8O8S2
Molecular Weight955.13 g/mol
Exact Mass954.32
IUPAC Name4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(/C=N/Nc4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C50H50N8O8S2/c1-67(63,64)37-21-23-43(49(31-37)57(59)60)53-51-33-35-19-25-47-41(29-35)39-15-9-11-17-45(39)55(47)27-13-7-5-3-4-6-8-14-28-56-46-18-12-10-16-40(46)42-30-36(20-26-48(42)56)34-52-54-44-24-22-38(68(2,65)66)32-50(44)58(61)62/h9-12,15-26,29-34,53-54H,3-8,13-14,27-28H2,1-2H3/b51-33+,52-34+
InChIKeyJLKZWNWVUIOUBE-LSGBLIDPSA-N
XLogP11.24
TPSA213.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.13
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene
CID 91191393
N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 6064515
4-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 25353158
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
4-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4077408
4-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4990748
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
4-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4638398
N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074171
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline?
The IUPAC name of 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline (CID 21063390) is 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline.
What is the SMILES notation for 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline?
The canonical SMILES for 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline is CS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(/C=N/Nc4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])ccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline?
The InChIKey is JLKZWNWVUIOUBE-LSGBLIDPSA-N. The full InChI is InChI=1S/C50H50N8O8S2/c1-67(63,64)37-21-23-43(49(31-37)57(59)60)53-51-33-35-19-25-47-41(29-35)39-15-9-11-17-45(39)55(47)27-13-7-5-3-4-6-8-14-28-56-46-18-12-10-16-40(46)42-30-36(20-26-48(42)56)34-52-54-44-24-22-38(68(2,65)66)32-50(44)58(61)62/h9-12,15-26,29-34,53-54H,3-8,13-14,27-28H2,1-2H3/b51-33+,52-34+.
What are the key properties of 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline?
4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline has a molecular weight of 955.13 g/mol, XLogP of 11.24, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline is sourced from PubChem (CID 21063390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).