N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine

C54H36N2OS — CID 145129713

IUPACN-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
SMILESC1=CCC(c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5ccccc5c4c3)cc2)C=C1
InChIInChI=1S/C54H36N2OS/c1-3-13-35(14-4-1)36-23-26-39(27-24-36)55(40-28-30-52-47(32-40)43-18-8-11-21-51(43)57-52)41-33-45(54-48(34-41)44-19-9-12-22-53(44)58-54)37-25-29-50-46(31-37)42-17-7-10-20-49(42)56(50)38-15-5-2-6-16-38/h1-13,15-35H,14H2
InChIKeyAACUMPTZEKNJIE-UHFFFAOYSA-N
MW760.96 g/mol
LogP15.79
Rot. Bonds6

About N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine

N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine (PubChem CID 145129713) has the molecular formula C54H36N2OS and a molecular weight of 760.96 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
PubChem CID145129713
Molecular FormulaC54H36N2OS
Molecular Weight760.96 g/mol
Exact Mass760.25
IUPAC NameN-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
SMILESC1=CCC(c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5ccccc5c4c3)cc2)C=C1
InChIInChI=1S/C54H36N2OS/c1-3-13-35(14-4-1)36-23-26-39(27-24-36)55(40-28-30-52-47(32-40)43-18-8-11-21-51(43)57-52)41-33-45(54-48(34-41)44-19-9-12-22-53(44)58-54)37-25-29-50-46(31-37)42-17-7-10-20-49(42)56(50)38-15-5-2-6-16-38/h1-13,15-35H,14H2
InChIKeyAACUMPTZEKNJIE-UHFFFAOYSA-N
XLogP15.79
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[2-(9-phenylcarbazol-3-yl)dibenzothiophen-4-yl]dibenzofuran-2-amine
CID 122462802
N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 157185893
4-(3-carbazol-9-ylphenyl)-N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 176608780
9-phenyl-3-[8-(4-phenyldibenzothiophen-2-yl)dibenzofuran-2-yl]carbazole
CID 164838503
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-6,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-4-(4-phenylphenyl)aniline;9-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
CID 158901637
N-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline
CID 118428329
4-(4-carbazol-9-ylphenyl)-N,N-diphenyldibenzofuran-2-amine;4-dibenzothiophen-2-yl-N,N-diphenyldibenzofuran-2-amine;N,N-diphenyl-4-(9-phenylcarbazol-3-yl)dibenzofuran-2-amine
CID 159548783
N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 161408674
4-dibenzofuran-4-yl-3-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;4-dibenzothiophen-4-yl-3-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;3-phenyl-4-(9-phenylcarbazol-3-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 162241210
N-phenyl-N-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]dibenzofuran-3-amine
CID 129180955
16-dibenzofuran-2-yl-11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;16-dibenzothiophen-4-yl-11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;4-(11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)-N,N-diphenylaniline;3-(11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)-9-phenylcarbazole
CID 159889458
3-dibenzofuran-1-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-dibenzofuran-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 158805799

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?
The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine (CID 145129713) is N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine.
What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?
The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine is C1=CCC(c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5ccccc5c4c3)cc2)C=C1.
What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?
The InChIKey is AACUMPTZEKNJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2OS/c1-3-13-35(14-4-1)36-23-26-39(27-24-36)55(40-28-30-52-47(32-40)43-18-8-11-21-51(43)57-52)41-33-45(54-48(34-41)44-19-9-12-22-53(44)58-54)37-25-29-50-46(31-37)42-17-7-10-20-49(42)56(50)38-15-5-2-6-16-38/h1-13,15-35H,14H2.
What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine?
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine has a molecular weight of 760.96 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine is sourced from PubChem (CID 145129713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).