CID 176956309

C43H51BN3O+ — CID 176956309

IUPAC—
SMILESCC#CC1CC=CC=C1/C(C)=N/C=C\C.CCC(C)C.[B]C1(c2cc[n+]3c(c2)-c2c(ccc4c2oc2nc(C)ccc24)C3)CCCCC1
InChIInChI=1S/C24H22BN2O.C14H17N.C5H12/c1-15-5-7-19-18-8-6-16-14-27-12-9-17(24(25)10-3-2-4-11-24)13-20(27)21(16)22(18)28-23(19)26-15;1-4-8-13-9-6-7-10-14(13)12(3)15-11-5-2;1-4-5(2)3/h5-9,12-13H,2-4,10-11,14H2,1H3;5-7,10-11,13H,9H2,1-3H3;5H,4H2,1-3H3/q+1;;/b;11-5-,15-12+;
InChIKeyNXFAPVHLHIDGHT-ZUGODRQKSA-N
MW636.71 g/mol
LogP10.49
Rot. Bonds4

About CID 176956309

CID 176956309 (PubChem CID 176956309) has the molecular formula C43H51BN3O+ and a molecular weight of 636.71 g/mol.

Molecular Properties

Compound NameCID 176956309
PubChem CID176956309
Molecular FormulaC43H51BN3O+
Molecular Weight636.71 g/mol
Exact Mass636.41
IUPAC Name—
SMILESCC#CC1CC=CC=C1/C(C)=N/C=C\C.CCC(C)C.[B]C1(c2cc[n+]3c(c2)-c2c(ccc4c2oc2nc(C)ccc24)C3)CCCCC1
InChIInChI=1S/C24H22BN2O.C14H17N.C5H12/c1-15-5-7-19-18-8-6-16-14-27-12-9-17(24(25)10-3-2-4-11-24)13-20(27)21(16)22(18)28-23(19)26-15;1-4-8-13-9-6-7-10-14(13)12(3)15-11-5-2;1-4-5(2)3/h5-9,12-13H,2-4,10-11,14H2,1H3;5-7,10-11,13H,9H2,1-3H3;5H,4H2,1-3H3/q+1;;/b;11-5-,15-12+;
InChIKeyNXFAPVHLHIDGHT-ZUGODRQKSA-N
XLogP10.49
TPSA42.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 140906452
5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 167377378
5,6,17-tris(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 167377400
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
2,7-dimethyl-8-(1,1,3,3-tetramethyl-2-azaspiro[4.5]decan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 137448457
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158796741
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
2,5,7-trimethyl-8-(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 159971325
8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 167507181
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine
CID 158050963
2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123206430

Frequently Asked Questions

What is the IUPAC name of CID 176956309?
The IUPAC name of CID 176956309 (CID 176956309) is not available.
What is the SMILES notation for CID 176956309?
The canonical SMILES for CID 176956309 is CC#CC1CC=CC=C1/C(C)=N/C=C\C.CCC(C)C.[B]C1(c2cc[n+]3c(c2)-c2c(ccc4c2oc2nc(C)ccc24)C3)CCCCC1.
What is the InChIKey of CID 176956309?
The InChIKey is NXFAPVHLHIDGHT-ZUGODRQKSA-N. The full InChI is InChI=1S/C24H22BN2O.C14H17N.C5H12/c1-15-5-7-19-18-8-6-16-14-27-12-9-17(24(25)10-3-2-4-11-24)13-20(27)21(16)22(18)28-23(19)26-15;1-4-8-13-9-6-7-10-14(13)12(3)15-11-5-2;1-4-5(2)3/h5-9,12-13H,2-4,10-11,14H2,1H3;5-7,10-11,13H,9H2,1-3H3;5H,4H2,1-3H3/q+1;;/b;11-5-,15-12+;.
What are the key properties of CID 176956309?
CID 176956309 has a molecular weight of 636.71 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176956309 is sourced from PubChem (CID 176956309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).