6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene

C44H38N2O — CID 145202831

IUPAC6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC1=CCC2C(=C1)C1=C(C=CC(c3cccc4c3oc3ccccc34)C1)N2c1ccccc1.CC.c1ccc(N2c3ccccc32)cc1
InChIInChI=1S/C30H23NO.C12H9N.C2H6/c1-2-9-21(10-3-1)31-27-15-6-4-11-23(27)26-19-20(17-18-28(26)31)22-13-8-14-25-24-12-5-7-16-29(24)32-30(22)25;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13;1-2/h1-14,16-18,20,27H,15,19H2;1-9H;1-2H3
InChIKeyWWTOXKJVDKRBDQ-UHFFFAOYSA-N
MW610.80 g/mol
LogP12.15
Rot. Bonds3

About 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene

6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 145202831) has the molecular formula C44H38N2O and a molecular weight of 610.80 g/mol. Its IUPAC name is 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID145202831
Molecular FormulaC44H38N2O
Molecular Weight610.80 g/mol
Exact Mass610.30
IUPAC Name6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene
SMILESC1=CCC2C(=C1)C1=C(C=CC(c3cccc4c3oc3ccccc34)C1)N2c1ccccc1.CC.c1ccc(N2c3ccccc32)cc1
InChIInChI=1S/C30H23NO.C12H9N.C2H6/c1-2-9-21(10-3-1)31-27-15-6-4-11-23(27)26-19-20(17-18-28(26)31)22-13-8-14-25-24-12-5-7-16-29(24)32-30(22)25;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13;1-2/h1-14,16-18,20,27H,15,19H2;1-9H;1-2H3
InChIKeyWWTOXKJVDKRBDQ-UHFFFAOYSA-N
XLogP12.15
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylcyclohexa-2,4-dien-1-yl)dibenzofuran
CID 142397321
24-iodo-9-oxa-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20-decaene
CID 152784315
5-(5-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-11,12-diphenylindolo[2,3-a]carbazole
CID 142551406
2-dibenzofuran-4-yl-1,5-dimethyl-2H-pyridine
CID 144831133
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
10-phenyl-1,10a-dihydrophenoxazine
CID 126627487
15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),3(11),5,7,12,17,19(27),20,22,24-decaen-10-amine
CID 146428729
3,19-di(dibenzofuran-4-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317224
14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 163493224
N-(28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-yl)-N,14-diphenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130464950
N-dibenzofuran-4-yl-N-(4-dibenzofuran-3-ylphenyl)-9-phenyl-4a,9a-dihydrocarbazol-2-amine
CID 168814675
9-dibenzofuran-2-yl-16-phenyl-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),19,21-decaene
CID 166764582

Frequently Asked Questions

What is the IUPAC name of 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene (CID 145202831) is 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene is C1=CCC2C(=C1)C1=C(C=CC(c3cccc4c3oc3ccccc34)C1)N2c1ccccc1.CC.c1ccc(N2c3ccccc32)cc1.
What is the InChIKey of 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is WWTOXKJVDKRBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO.C12H9N.C2H6/c1-2-9-21(10-3-1)31-27-15-6-4-11-23(27)26-19-20(17-18-28(26)31)22-13-8-14-25-24-12-5-7-16-29(24)32-30(22)25;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13;1-2/h1-14,16-18,20,27H,15,19H2;1-9H;1-2H3.
What are the key properties of 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene?
6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 610.80 g/mol, XLogP of 12.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzofuran-4-yl-9-phenyl-1,5,6,9a-tetrahydrocarbazole;ethane;7-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 145202831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).