CID 136611321

C48H57BClN2O8S2 — CID 136611321

IUPAC—
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCO[B]O
InChIInChI=1S/C46H51ClN2O6S2.C2H6BO2/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-2-5-3-4/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);4H,2H2,1H3
InChIKeyQDFAKXRIILJFDV-UHFFFAOYSA-N
MW900.39 g/mol
LogP9.75
Rot. Bonds15

About CID 136611321

CID 136611321 (PubChem CID 136611321) has the molecular formula C48H57BClN2O8S2 and a molecular weight of 900.39 g/mol.

Molecular Properties

Compound NameCID 136611321
PubChem CID136611321
Molecular FormulaC48H57BClN2O8S2
Molecular Weight900.39 g/mol
Exact Mass899.33
IUPAC Name—
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCO[B]O
InChIInChI=1S/C46H51ClN2O6S2.C2H6BO2/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-2-5-3-4/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);4H,2H2,1H3
InChIKeyQDFAKXRIILJFDV-UHFFFAOYSA-N
XLogP9.75
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.39
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
CID 159207389
CID 159207389
3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 59267103
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 58864850
(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfinooxybutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59063350
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 140819806
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
CID 59103386
2-[(2E)-2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-7-sulfonic acid
CID 118151144
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 15883935
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398

Frequently Asked Questions

What is the IUPAC name of CID 136611321?
The IUPAC name of CID 136611321 (CID 136611321) is not available.
What is the SMILES notation for CID 136611321?
The canonical SMILES for CID 136611321 is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCO[B]O.
What is the InChIKey of CID 136611321?
The InChIKey is QDFAKXRIILJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN2O6S2.C2H6BO2/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-2-5-3-4/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);4H,2H2,1H3.
What are the key properties of CID 136611321?
CID 136611321 has a molecular weight of 900.39 g/mol, XLogP of 9.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136611321 is sourced from PubChem (CID 136611321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).