4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene

C19H11BrN2 — CID 122427027

IUPAC4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
SMILESBrc1ccc2c(c1)c1cccc3nc(-c4ccccc4)n2c31
InChIInChI=1S/C19H11BrN2/c20-13-9-10-17-15(11-13)14-7-4-8-16-18(14)22(17)19(21-16)12-5-2-1-3-6-12/h1-11H
InChIKeyZUCJZPMCMJPWQO-UHFFFAOYSA-N
MW347.22 g/mol
LogP5.51
Rot. Bonds1

About 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene

4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene (PubChem CID 122427027) has the molecular formula C19H11BrN2 and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene.

Molecular Properties

Compound Name4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
PubChem CID122427027
Molecular FormulaC19H11BrN2
Molecular Weight347.22 g/mol
Exact Mass346.01
IUPAC Name4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
SMILESBrc1ccc2c(c1)c1cccc3nc(-c4ccccc4)n2c31
InChIInChI=1S/C19H11BrN2/c20-13-9-10-17-15(11-13)14-7-4-8-16-18(14)22(17)19(21-16)12-5-2-1-3-6-12/h1-11H
InChIKeyZUCJZPMCMJPWQO-UHFFFAOYSA-N
XLogP5.51
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.22
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The IUPAC name of 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene (CID 122427027) is 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene.
What is the SMILES notation for 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The canonical SMILES for 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene is Brc1ccc2c(c1)c1cccc3nc(-c4ccccc4)n2c31.
What is the InChIKey of 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
The InChIKey is ZUCJZPMCMJPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2/c20-13-9-10-17-15(11-13)14-7-4-8-16-18(14)22(17)19(21-16)12-5-2-1-3-6-12/h1-11H.
What are the key properties of 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene?
4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene has a molecular weight of 347.22 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene is sourced from PubChem (CID 122427027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).