CID 158087875

C42H54B6N12 — CID 158087875

IUPAC—
SMILESCN(C)c1ccc2c(c1)N(Cc1cn(C)cn1)CC2.CN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CC2.Cn1cnc(CN2CCc3ccc(N)cc32)c1.[B]B([B])B([B])[B]
InChIInChI=1S/C15H20N4.C14H18N4.C13H16N4.B6/c1-17(2)14-5-4-12-6-7-19(15(12)8-14)10-13-9-18(3)11-16-13;1-17(2)13-4-3-11-5-6-18(14(11)7-13)9-12-8-15-10-16-12;1-16-7-12(15-9-16)8-17-5-4-10-2-3-11(14)6-13(10)17;1-5(2)6(3)4/h4-5,8-9,11H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16);2-3,6-7,9H,4-5,8,14H2,1H3;
InChIKeyCHZAQFCMDKNZCP-UHFFFAOYSA-N
MW791.85 g/mol
LogP3.37
Rot. Bonds9

About CID 158087875

CID 158087875 (PubChem CID 158087875) has the molecular formula C42H54B6N12 and a molecular weight of 791.85 g/mol.

Molecular Properties

Compound NameCID 158087875
PubChem CID158087875
Molecular FormulaC42H54B6N12
Molecular Weight791.85 g/mol
Exact Mass792.52
IUPAC Name—
SMILESCN(C)c1ccc2c(c1)N(Cc1cn(C)cn1)CC2.CN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CC2.Cn1cnc(CN2CCc3ccc(N)cc32)c1.[B]B([B])B([B])[B]
InChIInChI=1S/C15H20N4.C14H18N4.C13H16N4.B6/c1-17(2)14-5-4-12-6-7-19(15(12)8-14)10-13-9-18(3)11-16-13;1-17(2)13-4-3-11-5-6-18(14(11)7-13)9-12-8-15-10-16-12;1-16-7-12(15-9-16)8-17-5-4-10-2-3-11(14)6-13(10)17;1-5(2)6(3)4/h4-5,8-9,11H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16);2-3,6-7,9H,4-5,8,14H2,1H3;
InChIKeyCHZAQFCMDKNZCP-UHFFFAOYSA-N
XLogP3.37
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(1-methylimidazol-4-yl)methyl]-2,3-dihydroindol-6-amine
CID 59468770
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
3-methoxypropyl N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-N-methylcarbamate
CID 25173230
benzyl N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-N-methylcarbamate
CID 59468824
1-(1H-imidazol-5-ylmethyl)-6-(4-methylphenyl)-2,3-dihydroindole
CID 59435409
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydroindole
CID 24951528
methyl N,N'-diethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamimidate
CID 143737353
(2S)-2-amino-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-N-methylhexanamide
CID 59468851
1-(1H-imidazol-5-ylmethyl)-6-thiophen-2-yl-2,3-dihydroindole
CID 59435411
N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-N-methyl-2-phenylmethoxyacetamide
CID 59468855
1-(1H-imidazol-5-ylmethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3-dihydroindole
CID 59435318
1-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydroindole-6-carboxamide
CID 59468734

Frequently Asked Questions

What is the IUPAC name of CID 158087875?
The IUPAC name of CID 158087875 (CID 158087875) is not available.
What is the SMILES notation for CID 158087875?
The canonical SMILES for CID 158087875 is CN(C)c1ccc2c(c1)N(Cc1cn(C)cn1)CC2.CN(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CC2.Cn1cnc(CN2CCc3ccc(N)cc32)c1.[B]B([B])B([B])[B].
What is the InChIKey of CID 158087875?
The InChIKey is CHZAQFCMDKNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4.C14H18N4.C13H16N4.B6/c1-17(2)14-5-4-12-6-7-19(15(12)8-14)10-13-9-18(3)11-16-13;1-17(2)13-4-3-11-5-6-18(14(11)7-13)9-12-8-15-10-16-12;1-16-7-12(15-9-16)8-17-5-4-10-2-3-11(14)6-13(10)17;1-5(2)6(3)4/h4-5,8-9,11H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16);2-3,6-7,9H,4-5,8,14H2,1H3;.
What are the key properties of CID 158087875?
CID 158087875 has a molecular weight of 791.85 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158087875 is sourced from PubChem (CID 158087875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).