12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene

C47H45N5O — CID 144883025

IUPAC12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene
SMILESCC.Cc1ccc(-c2nc3c(n2-c2ccccc2)C2CCC3C2)cn1.Cc1cccc(C)c1-n1c(-c2ccccc2)nc2c1C1OC2c2ccccc21
InChIInChI=1S/C25H20N2O.C20H19N3.C2H6/c1-15-9-8-10-16(2)21(15)27-22-20(26-25(27)17-11-4-3-5-12-17)23-18-13-6-7-14-19(18)24(22)28-23;1-13-7-8-16(12-21-13)20-22-18-14-9-10-15(11-14)19(18)23(20)17-5-3-2-4-6-17;1-2/h3-14,23-24H,1-2H3;2-8,12,14-15H,9-11H2,1H3;1-2H3
InChIKeyJIQWWOSOEKQCQU-UHFFFAOYSA-N
MW695.91 g/mol
LogP11.31
Rot. Bonds4

About 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene

12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene (PubChem CID 144883025) has the molecular formula C47H45N5O and a molecular weight of 695.91 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene
PubChem CID144883025
Molecular FormulaC47H45N5O
Molecular Weight695.91 g/mol
Exact Mass695.36
IUPAC Name12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene
SMILESCC.Cc1ccc(-c2nc3c(n2-c2ccccc2)C2CCC3C2)cn1.Cc1cccc(C)c1-n1c(-c2ccccc2)nc2c1C1OC2c2ccccc21
InChIInChI=1S/C25H20N2O.C20H19N3.C2H6/c1-15-9-8-10-16(2)21(15)27-22-20(26-25(27)17-11-4-3-5-12-17)23-18-13-6-7-14-19(18)24(22)28-23;1-13-7-8-16(12-21-13)20-22-18-14-9-10-15(11-14)19(18)23(20)17-5-3-2-4-6-17;1-2/h3-14,23-24H,1-2H3;2-8,12,14-15H,9-11H2,1H3;1-2H3
InChIKeyJIQWWOSOEKQCQU-UHFFFAOYSA-N
XLogP11.31
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene with MolForge

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Related Compounds

7-(2,6-dimethylphenyl)-6-(6-methyl-3-pyridinyl)-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 140756453
6,6,8,8-tetramethyl-2-(6-methyl-3-pyridinyl)-1-phenyl-7H-cyclopenta[e]benzimidazole
CID 140677098
4-methyl-3,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),4,6,8-tetraene
CID 115403962
6-methyl-2,3-diphenyl-7H-cyclohepta[d]imidazole
CID 142408476
3-(2,6-dimethylphenyl)-2-[4-[4-[4-[4-[3-(2,6-dimethylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]imidazo[4,5-b]pyridine;3-(2-methylphenyl)-2-[3-[3-[4-[4-[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]imidazo[4,5-b]pyridine;3-phenyl-2-[3-[4-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]phenyl]imidazo[4,5-b]pyridine
CID 160859064
5-[3-[3,5-bis[3-(6-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-methylpyridine
CID 59412018
3-[6-methyl-4-(6-methyl-3-pyridinyl)-2-pyridinyl]pyrrolidine-1-carbaldehyde
CID 145062803
3,9-bis[3-(3-methyl-2-pyridinyl)phenyl]-11-phenylbenzo[a]carbazole
CID 147320703
2-(6-methyl-3-pyridinyl)-5-phenyl-1,3,4-thiadiazole
CID 157204141
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
4-cyclopropyl-3-methyl-2-phenylpyridine
CID 152579101

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The IUPAC name of 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene (CID 144883025) is 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The canonical SMILES for 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene is CC.Cc1ccc(-c2nc3c(n2-c2ccccc2)C2CCC3C2)cn1.Cc1cccc(C)c1-n1c(-c2ccccc2)nc2c1C1OC2c2ccccc21.
What is the InChIKey of 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene?
The InChIKey is JIQWWOSOEKQCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O.C20H19N3.C2H6/c1-15-9-8-10-16(2)21(15)27-22-20(26-25(27)17-11-4-3-5-12-17)23-18-13-6-7-14-19(18)24(22)28-23;1-13-7-8-16(12-21-13)20-22-18-14-9-10-15(11-14)19(18)23(20)17-5-3-2-4-6-17;1-2/h3-14,23-24H,1-2H3;2-8,12,14-15H,9-11H2,1H3;1-2H3.
What are the key properties of 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene?
12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene has a molecular weight of 695.91 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-11-phenyl-14-oxa-10,12-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13),10-pentaene;ethane;4-(6-methyl-3-pyridinyl)-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene is sourced from PubChem (CID 144883025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).