N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine

C54H34N4O2S — CID 122461090

IUPACN,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine
SMILESCc1cc(C)cc(-c2ccnc(-n3c4cc5sc6ccccc6c5cc4c4cccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)c43)n2)c1
InChIInChI=1S/C54H34N4O2S/c1-31-24-32(2)26-33(25-31)44-22-23-55-54(56-44)58-46-30-52-43(40-12-5-8-17-51(40)61-52)29-42(46)41-13-9-14-45(53(41)58)57(34-18-20-38-36-10-3-6-15-47(36)59-49(38)27-34)35-19-21-39-37-11-4-7-16-48(37)60-50(39)28-35/h3-30H,1-2H3
InChIKeyNGGYKGXIVQPKTG-UHFFFAOYSA-N
MW802.96 g/mol
LogP15.49
Rot. Bonds5

About N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine

N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine (PubChem CID 122461090) has the molecular formula C54H34N4O2S and a molecular weight of 802.96 g/mol. Its IUPAC name is N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine.

Molecular Properties

Compound NameN,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine
PubChem CID122461090
Molecular FormulaC54H34N4O2S
Molecular Weight802.96 g/mol
Exact Mass802.24
IUPAC NameN,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine
SMILESCc1cc(C)cc(-c2ccnc(-n3c4cc5sc6ccccc6c5cc4c4cccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)c43)n2)c1
InChIInChI=1S/C54H34N4O2S/c1-31-24-32(2)26-33(25-31)44-22-23-55-54(56-44)58-46-30-52-43(40-12-5-8-17-51(40)61-52)29-42(46)41-13-9-14-45(53(41)58)57(34-18-20-38-36-10-3-6-15-47(36)59-49(38)27-34)35-19-21-39-37-11-4-7-16-48(37)60-50(39)28-35/h3-30H,1-2H3
InChIKeyNGGYKGXIVQPKTG-UHFFFAOYSA-N
XLogP15.49
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine?
The IUPAC name of N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine (CID 122461090) is N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine.
What is the SMILES notation for N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine?
The canonical SMILES for N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine is Cc1cc(C)cc(-c2ccnc(-n3c4cc5sc6ccccc6c5cc4c4cccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)c43)n2)c1.
What is the InChIKey of N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine?
The InChIKey is NGGYKGXIVQPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4O2S/c1-31-24-32(2)26-33(25-31)44-22-23-55-54(56-44)58-46-30-52-43(40-12-5-8-17-51(40)61-52)29-42(46)41-13-9-14-45(53(41)58)57(34-18-20-38-36-10-3-6-15-47(36)59-49(38)27-34)35-19-21-39-37-11-4-7-16-48(37)60-50(39)28-35/h3-30H,1-2H3.
What are the key properties of N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine?
N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine has a molecular weight of 802.96 g/mol, XLogP of 15.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzofuran-3-yl)-7-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-h]carbazol-8-amine is sourced from PubChem (CID 122461090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).