10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

C33H17N9O2 — CID 118104710

IUPAC10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
SMILESc1ccc(-c2nc(-n3c4cnccc4c4c5ccncc5oc43)nc(-n3c4cnccc4c4c5ccncc5oc43)n2)cc1
InChIInChI=1S/C33H17N9O2/c1-2-4-18(5-3-1)29-38-32(41-23-14-34-10-6-19(23)27-21-8-12-36-16-25(21)43-30(27)41)40-33(39-29)42-24-15-35-11-7-20(24)28-22-9-13-37-17-26(22)44-31(28)42/h1-17H
InChIKeyIBGXCHGYENYHFI-UHFFFAOYSA-N
MW571.56 g/mol
LogP6.81
Rot. Bonds3

About 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (PubChem CID 118104710) has the molecular formula C33H17N9O2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.

Molecular Properties

Compound Name10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
PubChem CID118104710
Molecular FormulaC33H17N9O2
Molecular Weight571.56 g/mol
Exact Mass571.15
IUPAC Name10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
SMILESc1ccc(-c2nc(-n3c4cnccc4c4c5ccncc5oc43)nc(-n3c4cnccc4c4c5ccncc5oc43)n2)cc1
InChIInChI=1S/C33H17N9O2/c1-2-4-18(5-3-1)29-38-32(41-23-14-34-10-6-19(23)27-21-8-12-36-16-25(21)43-30(27)41)40-33(39-29)42-24-15-35-11-7-20(24)28-22-9-13-37-17-26(22)44-31(28)42/h1-17H
InChIKeyIBGXCHGYENYHFI-UHFFFAOYSA-N
XLogP6.81
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The IUPAC name of 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (CID 118104710) is 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.
What is the SMILES notation for 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The canonical SMILES for 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is c1ccc(-c2nc(-n3c4cnccc4c4c5ccncc5oc43)nc(-n3c4cnccc4c4c5ccncc5oc43)n2)cc1.
What is the InChIKey of 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The InChIKey is IBGXCHGYENYHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N9O2/c1-2-4-18(5-3-1)29-38-32(41-23-14-34-10-6-19(23)27-21-8-12-36-16-25(21)43-30(27)41)40-33(39-29)42-24-15-35-11-7-20(24)28-22-9-13-37-17-26(22)44-31(28)42/h1-17H.
What are the key properties of 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene has a molecular weight of 571.56 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaen-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is sourced from PubChem (CID 118104710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).