1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene

C28H25N — CID 90076677

IUPAC1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC12CCC(C)(C1)c1cc3c(-c4ccc(-c5ccccc5)cc4)nccc3cc12
InChIInChI=1S/C28H25N/c1-27-13-14-28(2,18-27)25-17-23-22(16-24(25)27)12-15-29-26(23)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-12,15-17H,13-14,18H2,1-2H3
InChIKeyXQUUVYSJIRMNGU-UHFFFAOYSA-N
MW375.52 g/mol
LogP7.28
Rot. Bonds2

About 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene

1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene (PubChem CID 90076677) has the molecular formula C28H25N and a molecular weight of 375.52 g/mol. Its IUPAC name is 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene.

Molecular Properties

Compound Name1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
PubChem CID90076677
Molecular FormulaC28H25N
Molecular Weight375.52 g/mol
Exact Mass375.20
IUPAC Name1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene
SMILESCC12CCC(C)(C1)c1cc3c(-c4ccc(-c5ccccc5)cc4)nccc3cc12
InChIInChI=1S/C28H25N/c1-27-13-14-28(2,18-27)25-17-23-22(16-24(25)27)12-15-29-26(23)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-12,15-17H,13-14,18H2,1-2H3
InChIKeyXQUUVYSJIRMNGU-UHFFFAOYSA-N
XLogP7.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The IUPAC name of 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene (CID 90076677) is 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene.
What is the SMILES notation for 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The canonical SMILES for 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene is CC12CCC(C)(C1)c1cc3c(-c4ccc(-c5ccccc5)cc4)nccc3cc12.
What is the InChIKey of 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
The InChIKey is XQUUVYSJIRMNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N/c1-27-13-14-28(2,18-27)25-17-23-22(16-24(25)27)12-15-29-26(23)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-12,15-17H,13-14,18H2,1-2H3.
What are the key properties of 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene?
1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene has a molecular weight of 375.52 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-5-(4-phenylphenyl)-6-azatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene is sourced from PubChem (CID 90076677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).