CID 158293274

C104H115B3Br2N14NaO6P3 — CID 158293274

IUPAC—
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[3H-].[3H]P[BH3-].[3H]P[BH3-].[B]P.[Br-].[Br-].[Na+]
InChIInChI=1S/2C31H30N4O3.2C21H19N3.2BH5P.BH2P.2BrH.Na.H/c2*1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;2*1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;3*1-2;;;;/h2*3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);2*3-13,23H,2,22H2,1H3;2*2H2,1H3;2H2;2*1H;;/q;;;;2*-1;;;;+1;-1/p+2/i;;;;2*2T;;;;;1+2
InChIKeyCPEULHFYAVVHRE-HCMPGSQQSA-P
MW1971.34 g/mol
LogP7.56
Rot. Bonds22

About CID 158293274

CID 158293274 (PubChem CID 158293274) has the molecular formula C104H115B3Br2N14NaO6P3 and a molecular weight of 1971.34 g/mol.

Molecular Properties

Compound NameCID 158293274
PubChem CID158293274
Molecular FormulaC104H115B3Br2N14NaO6P3
Molecular Weight1971.34 g/mol
Exact Mass1968.71
IUPAC Name—
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[3H-].[3H]P[BH3-].[3H]P[BH3-].[B]P.[Br-].[Br-].[Na+]
InChIInChI=1S/2C31H30N4O3.2C21H19N3.2BH5P.BH2P.2BrH.Na.H/c2*1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;2*1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;3*1-2;;;;/h2*3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);2*3-13,23H,2,22H2,1H3;2*2H2,1H3;2H2;2*1H;;/q;;;;2*-1;;;;+1;-1/p+2/i;;;;2*2T;;;;;1+2
InChIKeyCPEULHFYAVVHRE-HCMPGSQQSA-P
XLogP7.56
TPSA304.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.34
LogP ≤ 57.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
CID 161321437
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate
CID 102251015
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
N-(4-acetylphenyl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144604040
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 134530835

Frequently Asked Questions

What is the IUPAC name of CID 158293274?
The IUPAC name of CID 158293274 (CID 158293274) is not available.
What is the SMILES notation for CID 158293274?
The canonical SMILES for CID 158293274 is CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCCCN3C(=O)C=CC3=O)ccc2c2ccc(N)cc21.[3H-].[3H]P[BH3-].[3H]P[BH3-].[B]P.[Br-].[Br-].[Na+].
What is the InChIKey of CID 158293274?
The InChIKey is CPEULHFYAVVHRE-HCMPGSQQSA-P. The full InChI is InChI=1S/2C31H30N4O3.2C21H19N3.2BH5P.BH2P.2BrH.Na.H/c2*1-2-34-27-19-22(32)12-14-25(27)24-15-13-23(20-26(24)31(34)21-9-5-3-6-10-21)33-28(36)11-7-4-8-18-35-29(37)16-17-30(35)38;2*1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;3*1-2;;;;/h2*3,5-6,9-10,12-17,19-20,32H,2,4,7-8,11,18H2,1H3,(H,33,36);2*3-13,23H,2,22H2,1H3;2*2H2,1H3;2H2;2*1H;;/q;;;;2*-1;;;;+1;-1/p+2/i;;;;2*2T;;;;;1+2.
What are the key properties of CID 158293274?
CID 158293274 has a molecular weight of 1971.34 g/mol, XLogP of 7.56, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158293274 is sourced from PubChem (CID 158293274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).