N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine

C63H38FN3OS — CID 122666307

IUPACN-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
SMILESFc1ccc(N(c2cc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3oc3ccccc34)c2)c2ccc3cnccc3c2)cc1
InChIInChI=1S/C63H38FN3OS/c64-47-21-24-48(25-22-47)66(49-23-17-44-38-65-30-29-43(44)32-49)50-33-45(31-46(34-50)42-20-28-62-56(37-42)55-36-40(19-27-61(55)69-62)39-9-2-1-3-10-39)41-18-26-58-54(35-41)51-11-4-6-14-57(51)67(58)59-15-8-13-53-52-12-5-7-16-60(52)68-63(53)59/h1-38H
InChIKeyTUSQCVDBPLMXBQ-UHFFFAOYSA-N
MW904.08 g/mol
LogP18.21
Rot. Bonds7

About N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine

N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine (PubChem CID 122666307) has the molecular formula C63H38FN3OS and a molecular weight of 904.08 g/mol. Its IUPAC name is N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine.

Molecular Properties

Compound NameN-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
PubChem CID122666307
Molecular FormulaC63H38FN3OS
Molecular Weight904.08 g/mol
Exact Mass903.27
IUPAC NameN-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
SMILESFc1ccc(N(c2cc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3oc3ccccc34)c2)c2ccc3cnccc3c2)cc1
InChIInChI=1S/C63H38FN3OS/c64-47-21-24-48(25-22-47)66(49-23-17-44-38-65-30-29-43(44)32-49)50-33-45(31-46(34-50)42-20-28-62-56(37-42)55-36-40(19-27-61(55)69-62)39-9-2-1-3-10-39)41-18-26-58-54(35-41)51-11-4-6-14-57(51)67(58)59-15-8-13-53-52-12-5-7-16-60(52)68-63(53)59/h1-38H
InChIKeyTUSQCVDBPLMXBQ-UHFFFAOYSA-N
XLogP18.21
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.08
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(9-dibenzofuran-4-ylcarbazol-3-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 90207100
9-dibenzofuran-4-yl-3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 154601825
N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylaniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 159898925
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 159567420
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 157147224
6-carbazol-9-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 165374648
N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N-phenylaniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 164969143
10-(9-dibenzofuran-4-yl-6-phenylcarbazol-3-yl)-7-(4-dibenzothiophen-2-ylphenyl)benzo[c]carbazole
CID 163849654
9-[8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-4-yl]carbazole
CID 169011254
5-[2-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699435
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-4-phenylaniline;N-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 158607951
N-[4-[4-[3-dibenzofuran-4-yl-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121443649

Frequently Asked Questions

What is the IUPAC name of N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine?
The IUPAC name of N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine (CID 122666307) is N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine.
What is the SMILES notation for N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine?
The canonical SMILES for N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine is Fc1ccc(N(c2cc(-c3ccc4sc5ccc(-c6ccccc6)cc5c4c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3oc3ccccc34)c2)c2ccc3cnccc3c2)cc1.
What is the InChIKey of N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine?
The InChIKey is TUSQCVDBPLMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38FN3OS/c64-47-21-24-48(25-22-47)66(49-23-17-44-38-65-30-29-43(44)32-49)50-33-45(31-46(34-50)42-20-28-62-56(37-42)55-36-40(19-27-61(55)69-62)39-9-2-1-3-10-39)41-18-26-58-54(35-41)51-11-4-6-14-57(51)67(58)59-15-8-13-53-52-12-5-7-16-60(52)68-63(53)59/h1-38H.
What are the key properties of N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine?
N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine has a molecular weight of 904.08 g/mol, XLogP of 18.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine is sourced from PubChem (CID 122666307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).