CID 140583398

C52H32InN8O10S2 — CID 140583398

IUPAC—
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21
InChIInChI=1S/C52H32N8O10S2.In/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);/q-2;+2
InChIKeyDUWHGDPOROUWAW-UHFFFAOYSA-N
MW1107.83 g/mol
LogP8.79
Rot. Bonds8

About CID 140583398

CID 140583398 (PubChem CID 140583398) has the molecular formula C52H32InN8O10S2 and a molecular weight of 1107.83 g/mol.

Molecular Properties

Compound NameCID 140583398
PubChem CID140583398
Molecular FormulaC52H32InN8O10S2
Molecular Weight1107.83 g/mol
Exact Mass1107.07
IUPAC Name—
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21
InChIInChI=1S/C52H32N8O10S2.In/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);/q-2;+2
InChIKeyDUWHGDPOROUWAW-UHFFFAOYSA-N
XLogP8.79
TPSA214.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.83
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
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tetracene-2-sulfonic acid
CID 21483873
5-[[3-amino-5-[[6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]benzoyl]amino]naphthalene-2-sulfonic acid
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24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
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5-(methylcarbamothioylamino)-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 140583398?
The IUPAC name of CID 140583398 (CID 140583398) is not available.
What is the SMILES notation for CID 140583398?
The canonical SMILES for CID 140583398 is COc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21.
What is the InChIKey of CID 140583398?
The InChIKey is DUWHGDPOROUWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N8O10S2.In/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);/q-2;+2.
What are the key properties of CID 140583398?
CID 140583398 has a molecular weight of 1107.83 g/mol, XLogP of 8.79, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140583398 is sourced from PubChem (CID 140583398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).