N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine

C50H32N2OS — CID 156666954

IUPACN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)c3)c3cccc4c3oc3ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C50H32N2OS/c1-3-14-33(15-4-1)34-28-30-37(31-29-34)51(45-26-13-23-41-40-20-8-10-27-46(40)53-48(41)45)38-19-11-16-35(32-38)39-22-12-24-43-47-50(54-49(39)43)42-21-7-9-25-44(42)52(47)36-17-5-2-6-18-36/h1-32H/i1D,3D,4D,14D,15D
InChIKeyYQHAWQCCHYJVSC-PHQJSJDESA-N
MW713.92 g/mol
LogP14.70
Rot. Bonds6

About N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine (PubChem CID 156666954) has the molecular formula C50H32N2OS and a molecular weight of 713.92 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine
PubChem CID156666954
Molecular FormulaC50H32N2OS
Molecular Weight713.92 g/mol
Exact Mass713.25
IUPAC NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)c3)c3cccc4c3oc3ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C50H32N2OS/c1-3-14-33(15-4-1)34-28-30-37(31-29-34)51(45-26-13-23-41-40-20-8-10-27-46(40)53-48(41)45)38-19-11-16-35(32-38)39-22-12-24-43-47-50(54-49(39)43)42-21-7-9-25-44(42)52(47)36-17-5-2-6-18-36/h1-32H/i1D,3D,4D,14D,15D
InChIKeyYQHAWQCCHYJVSC-PHQJSJDESA-N
XLogP14.70
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-1-amine
CID 156666949
N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)aniline;N-(4-naphthalen-1-ylphenyl)-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine;N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 161047454
N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indol-6-amine;N-(4-carbazol-9-ylphenyl)-10-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indol-6-amine;N-dibenzofuran-4-yl-10-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indol-6-amine
CID 162206687
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 164790797
N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N,2-bis(4-phenylphenyl)aniline;2-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(4-phenylphenyl)aniline;2-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 157487885
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 168814614
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 164790749
10-phenyl-6-[4-(8-phenyldibenzofuran-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828134
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-4-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165063563
N-dibenzofuran-4-yl-6-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 164991231
N-[3-(3-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 168809217
N-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 118405637

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine (CID 156666954) is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3cccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)c3)c3cccc4c3oc3ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine?
The InChIKey is YQHAWQCCHYJVSC-PHQJSJDESA-N. The full InChI is InChI=1S/C50H32N2OS/c1-3-14-33(15-4-1)34-28-30-37(31-29-34)51(45-26-13-23-41-40-20-8-10-27-46(40)53-48(41)45)38-19-11-16-35(32-38)39-22-12-24-43-47-50(54-49(39)43)42-21-7-9-25-44(42)52(47)36-17-5-2-6-18-36/h1-32H/i1D,3D,4D,14D,15D.
What are the key properties of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine?
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine has a molecular weight of 713.92 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]dibenzofuran-4-amine is sourced from PubChem (CID 156666954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).