2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole

C31H20N2O — CID 118145553

IUPAC2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)nc3ccccc32)cc1
InChIInChI=1S/C31H20N2O/c1-2-10-22(11-3-1)33-28-16-8-7-15-27(28)32-31(33)21-18-19-30-26(20-21)24-13-5-4-12-23(24)25-14-6-9-17-29(25)34-30/h1-20H
InChIKeyGWAOGAJFEHMZJB-UHFFFAOYSA-N
MW436.51 g/mol
LogP8.13
Rot. Bonds2

About 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole

2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole (PubChem CID 118145553) has the molecular formula C31H20N2O and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole
PubChem CID118145553
Molecular FormulaC31H20N2O
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)nc3ccccc32)cc1
InChIInChI=1S/C31H20N2O/c1-2-10-22(11-3-1)33-28-16-8-7-15-27(28)32-31(33)21-18-19-30-26(20-21)24-13-5-4-12-23(24)25-14-6-9-17-29(25)34-30/h1-20H
InChIKeyGWAOGAJFEHMZJB-UHFFFAOYSA-N
XLogP8.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole?
The IUPAC name of 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole (CID 118145553) is 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole.
What is the SMILES notation for 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole?
The canonical SMILES for 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc4c(c3)-c3ccccc3-c3ccccc3O4)nc3ccccc32)cc1.
What is the InChIKey of 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole?
The InChIKey is GWAOGAJFEHMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O/c1-2-10-22(11-3-1)33-28-16-8-7-15-27(28)32-31(33)21-18-19-30-26(20-21)24-13-5-4-12-23(24)25-14-6-9-17-29(25)34-30/h1-20H.
What are the key properties of 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole?
2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole has a molecular weight of 436.51 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-1-phenylbenzimidazole is sourced from PubChem (CID 118145553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).