19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene

C35H22N4O — CID 118527753

IUPAC19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7n6c54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C35H22N4O/c1-2-10-24(11-3-1)37-30-15-7-5-13-28(30)36-34(37)23-18-20-25(21-19-23)38-29-14-6-4-12-26(29)27-22-33-39(35(27)38)31-16-8-9-17-32(31)40-33/h1-22H
InChIKeyWTLBXDBYJOOSIK-UHFFFAOYSA-N
MW514.59 g/mol
LogP8.79
Rot. Bonds3

About 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene

19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene (PubChem CID 118527753) has the molecular formula C35H22N4O and a molecular weight of 514.59 g/mol. Its IUPAC name is 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene.

Molecular Properties

Compound Name19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene
PubChem CID118527753
Molecular FormulaC35H22N4O
Molecular Weight514.59 g/mol
Exact Mass514.18
IUPAC Name19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7n6c54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C35H22N4O/c1-2-10-24(11-3-1)37-30-15-7-5-13-28(30)36-34(37)23-18-20-25(21-19-23)38-29-14-6-4-12-26(29)27-22-33-39(35(27)38)31-16-8-9-17-32(31)40-33/h1-22H
InChIKeyWTLBXDBYJOOSIK-UHFFFAOYSA-N
XLogP8.79
TPSA40.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene?
The IUPAC name of 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene (CID 118527753) is 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene.
What is the SMILES notation for 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene?
The canonical SMILES for 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene is c1ccc(-n2c(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7n6c54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene?
The InChIKey is WTLBXDBYJOOSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O/c1-2-10-24(11-3-1)37-30-15-7-5-13-28(30)36-34(37)23-18-20-25(21-19-23)38-29-14-6-4-12-26(29)27-22-33-39(35(27)38)31-16-8-9-17-32(31)40-33/h1-22H.
What are the key properties of 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene?
19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene has a molecular weight of 514.59 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-2,19-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene is sourced from PubChem (CID 118527753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).