2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline

C54H42N2O — CID 121262021

IUPAC2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline
SMILESC1=CC2Oc3cccc(C4=CC(c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5Nc5cccc(C6=CCCC=C6)c5)=CCC4)c3C2C=C1
InChIInChI=1S/C54H42N2O/c1-3-14-36(15-4-1)37-16-12-19-42(33-37)55-49-30-28-38(39-29-31-51-48(35-39)45-22-7-9-25-50(45)56(51)43-20-5-2-6-21-43)34-47(49)41-18-11-17-40(32-41)44-24-13-27-53-54(44)46-23-8-10-26-52(46)57-53/h2-3,5-10,12-16,18-35,46,52,55H,1,4,11,17H2
InChIKeyIVBADVSYADVJDE-UHFFFAOYSA-N
MW734.94 g/mol
LogP14.16
Rot. Bonds7

About 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline

2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline (PubChem CID 121262021) has the molecular formula C54H42N2O and a molecular weight of 734.94 g/mol. Its IUPAC name is 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline.

Molecular Properties

Compound Name2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline
PubChem CID121262021
Molecular FormulaC54H42N2O
Molecular Weight734.94 g/mol
Exact Mass734.33
IUPAC Name2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline
SMILESC1=CC2Oc3cccc(C4=CC(c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5Nc5cccc(C6=CCCC=C6)c5)=CCC4)c3C2C=C1
InChIInChI=1S/C54H42N2O/c1-3-14-36(15-4-1)37-16-12-19-42(33-37)55-49-30-28-38(39-29-31-51-48(35-39)45-22-7-9-25-50(45)56(51)43-20-5-2-6-21-43)34-47(49)41-18-11-17-40(32-41)44-24-13-27-53-54(44)46-23-8-10-26-52(46)57-53/h2-3,5-10,12-16,18-35,46,52,55H,1,4,11,17H2
InChIKeyIVBADVSYADVJDE-UHFFFAOYSA-N
XLogP14.16
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 514.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline with MolForge

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195742
2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 121360373
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
2-cyclohexa-1,5-dien-1-yl-4-(9-phenylcarbazol-3-yl)aniline
CID 90069586
N-phenyl-3-(9-phenylcarbazol-3-yl)aniline
CID 59827989
3-cyclohexa-1,5-dien-1-yl-5-(6-cyclohexa-2,4-dien-1-yl-9-phenylcarbazol-4-yl)-9-phenylcarbazole
CID 170002276
4-(8,9-dihydro-7H-fluoren-1-yl)-N-phenyl-2-(9-phenylcarbazol-3-yl)aniline
CID 142548205
24-(3-cyclohexa-1,5-dien-1-ylphenyl)-6,10-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;ethane
CID 144604490
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole
CID 166895471
1-N-phenyl-4-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(4-phenylphenyl)benzene-1,4-diamine
CID 175396320

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline?
The IUPAC name of 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline (CID 121262021) is 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline.
What is the SMILES notation for 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline?
The canonical SMILES for 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline is C1=CC2Oc3cccc(C4=CC(c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5Nc5cccc(C6=CCCC=C6)c5)=CCC4)c3C2C=C1.
What is the InChIKey of 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline?
The InChIKey is IVBADVSYADVJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2O/c1-3-14-36(15-4-1)37-16-12-19-42(33-37)55-49-30-28-38(39-29-31-51-48(35-39)45-22-7-9-25-50(45)56(51)43-20-5-2-6-21-43)34-47(49)41-18-11-17-40(32-41)44-24-13-27-53-54(44)46-23-8-10-26-52(46)57-53/h2-3,5-10,12-16,18-35,46,52,55H,1,4,11,17H2.
What are the key properties of 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline?
2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline has a molecular weight of 734.94 g/mol, XLogP of 14.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline is sourced from PubChem (CID 121262021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).