6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C29H20N4O — CID 4020525

IUPAC6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1cccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)c1
InChIInChI=1S/C29H20N4O/c1-18-8-7-12-21(16-18)27-31-28-26-24(20-10-3-2-4-11-20)25-22-13-6-5-9-19(22)14-15-23(25)34-29(26)30-17-33(28)32-27/h2-17,24H,1H3
InChIKeyGXQRBJAJVQAXCL-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.54
Rot. Bonds2

About 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 4020525) has the molecular formula C29H20N4O and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID4020525
Molecular FormulaC29H20N4O
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC Name6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESCc1cccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)c1
InChIInChI=1S/C29H20N4O/c1-18-8-7-12-21(16-18)27-31-28-26-24(20-10-3-2-4-11-20)25-22-13-6-5-9-19(22)14-15-23(25)34-29(26)30-17-33(28)32-27/h2-17,24H,1H3
InChIKeyGXQRBJAJVQAXCL-UHFFFAOYSA-N
XLogP6.54
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 4020525) is 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Cc1cccc(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2C4c2ccccc2)c1.
What is the InChIKey of 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is GXQRBJAJVQAXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O/c1-18-8-7-12-21(16-18)27-31-28-26-24(20-10-3-2-4-11-20)25-22-13-6-5-9-19(22)14-15-23(25)34-29(26)30-17-33(28)32-27/h2-17,24H,1H3.
What are the key properties of 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 440.51 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 4020525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).