CID 170656068

C30H23N7O10S2+2 — CID 170656068

IUPAC—
SMILESNc1ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nncnn5)cc4)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1[S+](=O)(O)O
InChIInChI=1S/C30H21N7O10S2/c31-21-9-7-18-23(19-8-10-22(32)27(49(44,45)46)25(19)47-24(18)26(21)48(41,42)43)17-6-5-16(11-20(17)30(39)40)29(38)33-12-14-1-3-15(4-2-14)28-36-34-13-35-37-28/h1-11,13H,12H2,(H7-,31,32,33,38,39,40,41,42,43,44,45,46)/p+2
InChIKeyZYIDNRUXFBSMPI-UHFFFAOYSA-P
MW705.69 g/mol
LogP1.37
Rot. Bonds8

About CID 170656068

CID 170656068 (PubChem CID 170656068) has the molecular formula C30H23N7O10S2+2 and a molecular weight of 705.69 g/mol.

Molecular Properties

Compound NameCID 170656068
PubChem CID170656068
Molecular FormulaC30H23N7O10S2+2
Molecular Weight705.69 g/mol
Exact Mass705.09
IUPAC Name—
SMILESNc1ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nncnn5)cc4)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1[S+](=O)(O)O
InChIInChI=1S/C30H21N7O10S2/c31-21-9-7-18-23(19-8-10-22(32)27(49(44,45)46)25(19)47-24(18)26(21)48(41,42)43)17-6-5-16(11-20(17)30(39)40)29(38)33-12-14-1-3-15(4-2-14)28-36-34-13-35-37-28/h1-11,13H,12H2,(H7-,31,32,33,38,39,40,41,42,43,44,45,46)/p+2
InChIKeyZYIDNRUXFBSMPI-UHFFFAOYSA-P
XLogP1.37
TPSA294.61 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
CID 118000444
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
[6-amino-9-[2-(3-carboxypropylcarbamoyl)phenyl]-4,5-disulfoxanthen-3-ylidene]azanium
CID 102227067
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
[9-[2-carboxy-4-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102514796
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
CID 158862286
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
CID 123501817
[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium
CID 143271263

Frequently Asked Questions

What is the IUPAC name of CID 170656068?
The IUPAC name of CID 170656068 (CID 170656068) is not available.
What is the SMILES notation for CID 170656068?
The canonical SMILES for CID 170656068 is Nc1ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nncnn5)cc4)cc3C(=O)O)c3ccc(=[NH2+])c(S(=O)(=O)O)c-3oc2c1[S+](=O)(O)O.
What is the InChIKey of CID 170656068?
The InChIKey is ZYIDNRUXFBSMPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H21N7O10S2/c31-21-9-7-18-23(19-8-10-22(32)27(49(44,45)46)25(19)47-24(18)26(21)48(41,42)43)17-6-5-16(11-20(17)30(39)40)29(38)33-12-14-1-3-15(4-2-14)28-36-34-13-35-37-28/h1-11,13H,12H2,(H7-,31,32,33,38,39,40,41,42,43,44,45,46)/p+2.
What are the key properties of CID 170656068?
CID 170656068 has a molecular weight of 705.69 g/mol, XLogP of 1.37, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170656068 is sourced from PubChem (CID 170656068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).