9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole

C49H39N3O — CID 174245249

IUPAC9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole
SMILESCC1C(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)NC(c2ccc3c(c2)oc2ccccc23)=NC(n2c3ccccc3c3ccccc32)C1C
InChIInChI=1S/C49H39N3O/c1-31-32(2)49(52-43-20-9-6-17-39(43)40-18-7-10-21-44(40)52)51-48(38-27-28-42-41-19-8-11-22-45(41)53-46(42)30-38)50-47(31)35-25-23-34(24-26-35)37-16-12-15-36(29-37)33-13-4-3-5-14-33/h3-32,47,49H,1-2H3,(H,50,51)
InChIKeyFDTQJODOWGWEFD-UHFFFAOYSA-N
MW685.87 g/mol
LogP12.59
Rot. Bonds5

About 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole

9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole (PubChem CID 174245249) has the molecular formula C49H39N3O and a molecular weight of 685.87 g/mol. Its IUPAC name is 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole.

Molecular Properties

Compound Name9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole
PubChem CID174245249
Molecular FormulaC49H39N3O
Molecular Weight685.87 g/mol
Exact Mass685.31
IUPAC Name9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole
SMILESCC1C(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)NC(c2ccc3c(c2)oc2ccccc23)=NC(n2c3ccccc3c3ccccc32)C1C
InChIInChI=1S/C49H39N3O/c1-31-32(2)49(52-43-20-9-6-17-39(43)40-18-7-10-21-44(40)52)51-48(38-27-28-42-41-19-8-11-22-45(41)53-46(42)30-38)50-47(31)35-25-23-34(24-26-35)37-16-12-15-36(29-37)33-13-4-3-5-14-33/h3-32,47,49H,1-2H3,(H,50,51)
InChIKeyFDTQJODOWGWEFD-UHFFFAOYSA-N
XLogP12.59
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164821915
2-dibenzofuran-3-yl-6-phenyl-4-(7-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 166961195
11-[3-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 144956755
2-dibenzofuran-3-yl-4-(3-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850239
11-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-15,25-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 118312871
2-[2-dibenzofuran-3-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 164975374
2-(4-dibenzofuran-3-ylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425264
2-dibenzofuran-3-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850143
2-dibenzofuran-3-yl-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 138625817
2-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 163556848
7-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzofuro[2,3-b]carbazole
CID 163775773
12-(2-dibenzofuran-3-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 167203714

Frequently Asked Questions

What is the IUPAC name of 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole?
The IUPAC name of 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole (CID 174245249) is 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole.
What is the SMILES notation for 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole?
The canonical SMILES for 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole is CC1C(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)NC(c2ccc3c(c2)oc2ccccc23)=NC(n2c3ccccc3c3ccccc32)C1C.
What is the InChIKey of 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole?
The InChIKey is FDTQJODOWGWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3O/c1-31-32(2)49(52-43-20-9-6-17-39(43)40-18-7-10-21-44(40)52)51-48(38-27-28-42-41-19-8-11-22-45(41)53-46(42)30-38)50-47(31)35-25-23-34(24-26-35)37-16-12-15-36(29-37)33-13-4-3-5-14-33/h3-32,47,49H,1-2H3,(H,50,51).
What are the key properties of 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole?
9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole has a molecular weight of 685.87 g/mol, XLogP of 12.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-dibenzofuran-3-yl-5,6-dimethyl-7-[4-(3-phenylphenyl)phenyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-4-yl]carbazole is sourced from PubChem (CID 174245249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).