19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene

C44H31N5O — CID 118527693

IUPAC19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene
SMILESC=C/C(=C\C=C/C)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-n3c4ccccc4c4cn5c6ccccc6oc5c43)n2)c1
InChIInChI=1S/C44H31N5O/c1-3-5-15-29(4-2)31-18-13-20-33(26-31)41-45-42(34-21-14-19-32(27-34)30-16-7-6-8-17-30)47-44(46-41)49-37-23-10-9-22-35(37)36-28-48-38-24-11-12-25-39(38)50-43(48)40(36)49/h3-28H,2H2,1H3/b5-3-,29-15+
InChIKeyBHOODXBIUWCABV-IPYREVNGSA-N
MW645.77 g/mol
LogP11.11
Rot. Bonds7

About 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene

19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene (PubChem CID 118527693) has the molecular formula C44H31N5O and a molecular weight of 645.77 g/mol. Its IUPAC name is 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene.

Molecular Properties

Compound Name19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene
PubChem CID118527693
Molecular FormulaC44H31N5O
Molecular Weight645.77 g/mol
Exact Mass645.25
IUPAC Name19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene
SMILESC=C/C(=C\C=C/C)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-n3c4ccccc4c4cn5c6ccccc6oc5c43)n2)c1
InChIInChI=1S/C44H31N5O/c1-3-5-15-29(4-2)31-18-13-20-33(26-31)41-45-42(34-21-14-19-32(27-34)30-16-7-6-8-17-30)47-44(46-41)49-37-23-10-9-22-35(37)36-28-48-38-24-11-12-25-39(38)50-43(48)40(36)49/h3-28H,2H2,1H3/b5-3-,29-15+
InChIKeyBHOODXBIUWCABV-IPYREVNGSA-N
XLogP11.11
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene?
The IUPAC name of 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene (CID 118527693) is 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene.
What is the SMILES notation for 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene?
The canonical SMILES for 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene is C=C/C(=C\C=C/C)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-n3c4ccccc4c4cn5c6ccccc6oc5c43)n2)c1.
What is the InChIKey of 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene?
The InChIKey is BHOODXBIUWCABV-IPYREVNGSA-N. The full InChI is InChI=1S/C44H31N5O/c1-3-5-15-29(4-2)31-18-13-20-33(26-31)41-45-42(34-21-14-19-32(27-34)30-16-7-6-8-17-30)47-44(46-41)49-37-23-10-9-22-35(37)36-28-48-38-24-11-12-25-39(38)50-43(48)40(36)49/h3-28H,2H2,1H3/b5-3-,29-15+.
What are the key properties of 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene?
19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene has a molecular weight of 645.77 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-3-oxa-10,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,11,13,15,17-octaene is sourced from PubChem (CID 118527693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).