8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C28H16N10 — CID 59653619

IUPAC8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ncc2c(n1)c1ncncc1n2-c1ccc(-c2ccc(-n3c4cncnc4c4ncncc43)cc2)cc1
InChIInChI=1S/C28H16N10/c1-5-19(37-21-9-29-13-33-25(21)26-22(37)10-30-14-34-26)6-2-17(1)18-3-7-20(8-4-18)38-23-11-31-15-35-27(23)28-24(38)12-32-16-36-28/h1-16H
InChIKeyOVSMEKHWYAKMCQ-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.71
Rot. Bonds3

About 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 59653619) has the molecular formula C28H16N10 and a molecular weight of 492.51 g/mol. Its IUPAC name is 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID59653619
Molecular FormulaC28H16N10
Molecular Weight492.51 g/mol
Exact Mass492.16
IUPAC Name8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ncc2c(n1)c1ncncc1n2-c1ccc(-c2ccc(-n3c4cncnc4c4ncncc43)cc2)cc1
InChIInChI=1S/C28H16N10/c1-5-19(37-21-9-29-13-33-25(21)26-22(37)10-30-14-34-26)6-2-17(1)18-3-7-20(8-4-18)38-23-11-31-15-35-27(23)28-24(38)12-32-16-36-28/h1-16H
InChIKeyOVSMEKHWYAKMCQ-UHFFFAOYSA-N
XLogP4.71
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 59653619) is 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ncc2c(n1)c1ncncc1n2-c1ccc(-c2ccc(-n3c4cncnc4c4ncncc43)cc2)cc1.
What is the InChIKey of 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is OVSMEKHWYAKMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N10/c1-5-19(37-21-9-29-13-33-25(21)26-22(37)10-30-14-34-26)6-2-17(1)18-3-7-20(8-4-18)38-23-11-31-15-35-27(23)28-24(38)12-32-16-36-28/h1-16H.
What are the key properties of 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 492.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 59653619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).