CID 135796517

C30H32BClFN14O9S2 — CID 135796517

IUPAC—
SMILESCCn1c(O)c(CON)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(N[B]Nc4nc(F)nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)n4)n3)ccc2C)c1=O
InChIInChI=1S/C30H32BClFN14O9S2/c1-4-47-23(48)20(14-55-34)16(3)22(24(47)49)46-45-21-13-18(6-5-15(21)2)36-27-37-25(32)38-29(41-27)43-31-44-30-40-26(33)39-28(42-30)35-17-7-9-19(10-8-17)57(50,51)12-11-56-58(52,53)54/h5-10,13,48H,4,11-12,14,34H2,1-3H3,(H,52,53,54)(H2,35,39,40,42,44)(H2,36,37,38,41,43)/b46-45+
InChIKeyUQGMNQRKCHRLNT-XVIFHXHVSA-N
MW862.07 g/mol
LogP3.30
Rot. Bonds18

About CID 135796517

CID 135796517 (PubChem CID 135796517) has the molecular formula C30H32BClFN14O9S2 and a molecular weight of 862.07 g/mol.

Molecular Properties

Compound NameCID 135796517
PubChem CID135796517
Molecular FormulaC30H32BClFN14O9S2
Molecular Weight862.07 g/mol
Exact Mass861.17
IUPAC Name—
SMILESCCn1c(O)c(CON)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(N[B]Nc4nc(F)nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)n4)n3)ccc2C)c1=O
InChIInChI=1S/C30H32BClFN14O9S2/c1-4-47-23(48)20(14-55-34)16(3)22(24(47)49)46-45-21-13-18(6-5-15(21)2)36-27-37-25(32)38-29(41-27)43-31-44-30-40-26(33)39-28(42-30)35-17-7-9-19(10-8-17)57(50,51)12-11-56-58(52,53)54/h5-10,13,48H,4,11-12,14,34H2,1-3H3,(H,52,53,54)(H2,35,39,40,42,44)(H2,36,37,38,41,43)/b46-45+
InChIKeyUQGMNQRKCHRLNT-XVIFHXHVSA-N
XLogP3.30
TPSA325.40 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.07
LogP ≤ 53.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 135796517 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid;methane;sulfur trioxide
CID 160754908
3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
CID 136638169
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
CID 89361531
CID 170841410
CID 170841410
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-[[4-fluoro-6-[4-(2-sulfoethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-[[6-hydroxy-1,4-dimethyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 135430264
2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 165340135
tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 139596767
4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006072
CID 136652320
CID 136652320

Frequently Asked Questions

What is the IUPAC name of CID 135796517?
The IUPAC name of CID 135796517 (CID 135796517) is not available.
What is the SMILES notation for CID 135796517?
The canonical SMILES for CID 135796517 is CCn1c(O)c(CON)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(N[B]Nc4nc(F)nc(Nc5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)n4)n3)ccc2C)c1=O.
What is the InChIKey of CID 135796517?
The InChIKey is UQGMNQRKCHRLNT-XVIFHXHVSA-N. The full InChI is InChI=1S/C30H32BClFN14O9S2/c1-4-47-23(48)20(14-55-34)16(3)22(24(47)49)46-45-21-13-18(6-5-15(21)2)36-27-37-25(32)38-29(41-27)43-31-44-30-40-26(33)39-28(42-30)35-17-7-9-19(10-8-17)57(50,51)12-11-56-58(52,53)54/h5-10,13,48H,4,11-12,14,34H2,1-3H3,(H,52,53,54)(H2,35,39,40,42,44)(H2,36,37,38,41,43)/b46-45+.
What are the key properties of CID 135796517?
CID 135796517 has a molecular weight of 862.07 g/mol, XLogP of 3.30, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135796517 is sourced from PubChem (CID 135796517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).