N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine

C54H42N2OS — CID 168814800

IUPACN-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine
SMILESC1=CC(C2=CCC(N(C3=c4c(sc5ccccc45)=CCC3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)C=C2)C2C(=C1)OC1=C2C=CCC1
InChIInChI=1S/C54H42N2OS/c1-2-12-38(13-3-1)56-46-18-7-4-14-42(46)43-33-28-37(34-48(43)56)35-24-29-39(30-25-35)55(47-19-11-23-52-54(47)45-16-6-9-22-51(45)58-52)40-31-26-36(27-32-40)41-17-10-21-50-53(41)44-15-5-8-20-49(44)57-50/h1-7,9-10,12-18,21-31,33-34,40-41,53H,8,11,19-20,32H2
InChIKeyMPTFVEQNQLAQKP-UHFFFAOYSA-N
MW767.01 g/mol
LogP12.43
Rot. Bonds6

About N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine

N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine (PubChem CID 168814800) has the molecular formula C54H42N2OS and a molecular weight of 767.01 g/mol. Its IUPAC name is N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine
PubChem CID168814800
Molecular FormulaC54H42N2OS
Molecular Weight767.01 g/mol
Exact Mass766.30
IUPAC NameN-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine
SMILESC1=CC(C2=CCC(N(C3=c4c(sc5ccccc45)=CCC3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)C=C2)C2C(=C1)OC1=C2C=CCC1
InChIInChI=1S/C54H42N2OS/c1-2-12-38(13-3-1)56-46-18-7-4-14-42(46)43-33-28-37(34-48(43)56)35-24-29-39(30-25-35)55(47-19-11-23-52-54(47)45-16-6-9-22-51(45)58-52)40-31-26-36(27-32-40)41-17-10-21-50-53(41)44-15-5-8-20-49(44)57-50/h1-7,9-10,12-18,21-31,33-34,40-41,53H,8,11,19-20,32H2
InChIKeyMPTFVEQNQLAQKP-UHFFFAOYSA-N
XLogP12.43
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzothiophen-3-ylphenyl)-9-phenylcarbazol-2-amine
CID 168814664
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
N-[4-(1,9b-dihydrodibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]-N-(8,9-dihydrodibenzofuran-1-yl)-9-phenylcarbazol-2-amine
CID 168814387
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
4-(5-carbazol-9-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
CID 167211262
1-[4-(N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenylanilino)phenyl]-3-phenylbenzimidazol-2-one
CID 71080500
2,3,3-trimethyl-1-(2-methylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4,5-dihydroinden-5-amine
CID 144856777
4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 163772307
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-4-amine
CID 168814554
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]cyclohexa-2,4-dien-1-yl]-N,9-diphenylcarbazol-3-amine
CID 90207063
3-N-(8-dibenzothiophen-3-yldibenzothiophen-3-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;3-N-dibenzothiophen-2-yl-1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]benzene-1,3-diamine;1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 157137830
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine?
The IUPAC name of N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine (CID 168814800) is N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine?
The canonical SMILES for N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine is C1=CC(C2=CCC(N(C3=c4c(sc5ccccc45)=CCC3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)C=C2)C2C(=C1)OC1=C2C=CCC1.
What is the InChIKey of N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine?
The InChIKey is MPTFVEQNQLAQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2OS/c1-2-12-38(13-3-1)56-46-18-7-4-14-42(46)43-33-28-37(34-48(43)56)35-24-29-39(30-25-35)55(47-19-11-23-52-54(47)45-16-6-9-22-51(45)58-52)40-31-26-36(27-32-40)41-17-10-21-50-53(41)44-15-5-8-20-49(44)57-50/h1-7,9-10,12-18,21-31,33-34,40-41,53H,8,11,19-20,32H2.
What are the key properties of N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine?
N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine has a molecular weight of 767.01 g/mol, XLogP of 12.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine is sourced from PubChem (CID 168814800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).