N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine

C57H35NOS — CID 138568311

IUPACN-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccccc2-c2cccc3c2-c2ccccc2C32c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C57H35NOS/c1-2-18-38(19-3-1)58(51-30-15-26-44-42-23-10-13-31-52(42)60-56(44)51)50-29-12-9-22-41(50)43-25-14-28-47-53(43)45-24-8-11-27-46(45)57(47)48-34-32-36-16-4-6-20-39(36)54(48)59-55-40-21-7-5-17-37(40)33-35-49(55)57/h1-35H
InChIKeyIFZNUGGUCRAJJE-UHFFFAOYSA-N
MW781.98 g/mol
LogP15.97
Rot. Bonds4

About N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine

N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine (PubChem CID 138568311) has the molecular formula C57H35NOS and a molecular weight of 781.98 g/mol. Its IUPAC name is N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine
PubChem CID138568311
Molecular FormulaC57H35NOS
Molecular Weight781.98 g/mol
Exact Mass781.24
IUPAC NameN-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccccc2-c2cccc3c2-c2ccccc2C32c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C57H35NOS/c1-2-18-38(19-3-1)58(51-30-15-26-44-42-23-10-13-31-52(42)60-56(44)51)50-29-12-9-22-41(50)43-25-14-28-47-53(43)45-24-8-11-27-46(45)57(47)48-34-32-36-16-4-6-20-39(36)54(48)59-55-40-21-7-5-17-37(40)33-35-49(55)57/h1-35H
InChIKeyIFZNUGGUCRAJJE-UHFFFAOYSA-N
XLogP15.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)aniline
CID 135229817
N-(9,9-dimethylfluoren-2-yl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine
CID 138568677
N-phenyl-N-(4-spiro[benzo[c]xanthene-7,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 172539722
9-methyl-N,9-diphenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)fluoren-4-amine
CID 138568391
N-(2-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544718
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)aniline
CID 135229572
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 140918851
4-N'-dibenzothiophen-4-yl-4-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',6-diamine
CID 168775342
N-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-(4-dibenzothiophen-3-ylphenyl)-3-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 160825349
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine (CID 138568311) is N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine is c1ccc(N(c2ccccc2-c2cccc3c2-c2ccccc2C32c3ccc4ccccc4c3Oc3c2ccc2ccccc32)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is IFZNUGGUCRAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NOS/c1-2-18-38(19-3-1)58(51-30-15-26-44-42-23-10-13-31-52(42)60-56(44)51)50-29-12-9-22-41(50)43-25-14-28-47-53(43)45-24-8-11-27-46(45)57(47)48-34-32-36-16-4-6-20-39(36)54(48)59-55-40-21-7-5-17-37(40)33-35-49(55)57/h1-35H.
What are the key properties of N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine?
N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine has a molecular weight of 781.98 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 138568311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).