(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene

C50H50N8O8S2 — CID 91191393

IUPAC(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene
SMILESCS(=O)(=O)c1ccc(/N=N/Cc2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(C/N=N/c4ccc(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/h9-12,15-26,29-32H,3-8,13-14,27-28,33-34H2,1-2H3/b53-51+,54-52+
InChIKeyQTYOBFZGIQFAHC-NQOGYPPHSA-N
MW955.13 g/mol
LogP12.91
Rot. Bonds21

About (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene

(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene (PubChem CID 91191393) has the molecular formula C50H50N8O8S2 and a molecular weight of 955.13 g/mol. Its IUPAC name is (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene.

Molecular Properties

Compound Name(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene
PubChem CID91191393
Molecular FormulaC50H50N8O8S2
Molecular Weight955.13 g/mol
Exact Mass954.32
IUPAC Name(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene
SMILESCS(=O)(=O)c1ccc(/N=N/Cc2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(C/N=N/c4ccc(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/h9-12,15-26,29-32H,3-8,13-14,27-28,33-34H2,1-2H3/b53-51+,54-52+
InChIKeyQTYOBFZGIQFAHC-NQOGYPPHSA-N
XLogP12.91
TPSA213.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.13
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene?
The IUPAC name of (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene (CID 91191393) is (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene.
What is the SMILES notation for (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene?
The canonical SMILES for (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene is CS(=O)(=O)c1ccc(/N=N/Cc2ccc3c(c2)c2ccccc2n3CCCCCCCCCCn2c3ccccc3c3cc(C/N=N/c4ccc(S(C)(=O)=O)cc4[N+](=O)[O-])ccc32)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene?
The InChIKey is QTYOBFZGIQFAHC-NQOGYPPHSA-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/h9-12,15-26,29-32H,3-8,13-14,27-28,33-34H2,1-2H3/b53-51+,54-52+.
What are the key properties of (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene?
(4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene has a molecular weight of 955.13 g/mol, XLogP of 12.91, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-2-nitrophenyl)-[[9-[10-[3-[[(4-methylsulfonyl-2-nitrophenyl)diazenyl]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methyl]diazene is sourced from PubChem (CID 91191393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).