N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine

C65H42N2OS — CID 147820954

IUPACN-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)c2ccc3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5Sc5ccccc54)c3c2)cc1
InChIInChI=1S/C65H42N2OS/c1-3-19-45(20-4-1)66(47-39-36-44(37-40-47)49-24-17-32-59-63(49)52-23-7-11-31-58(52)67(59)46-21-5-2-6-22-46)48-41-38-43-18-15-25-50(53(43)42-48)51-26-16-30-57-64(51)68-60-33-12-8-27-54(60)65(57)55-28-9-13-34-61(55)69-62-35-14-10-29-56(62)65/h1-42H
InChIKeyHPFORGFRMOPWEV-UHFFFAOYSA-N
MW899.13 g/mol
LogP17.69
Rot. Bonds6

About N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine

N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine (PubChem CID 147820954) has the molecular formula C65H42N2OS and a molecular weight of 899.13 g/mol. Its IUPAC name is N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine
PubChem CID147820954
Molecular FormulaC65H42N2OS
Molecular Weight899.13 g/mol
Exact Mass898.30
IUPAC NameN-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)c2ccc3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5Sc5ccccc54)c3c2)cc1
InChIInChI=1S/C65H42N2OS/c1-3-19-45(20-4-1)66(47-39-36-44(37-40-47)49-24-17-32-59-63(49)52-23-7-11-31-58(52)67(59)46-21-5-2-6-22-46)48-41-38-43-18-15-25-50(53(43)42-48)51-26-16-30-57-64(51)68-60-33-12-8-27-54(60)65(57)55-28-9-13-34-61(55)69-62-35-14-10-29-56(62)65/h1-42H
InChIKeyHPFORGFRMOPWEV-UHFFFAOYSA-N
XLogP17.69
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine?
The IUPAC name of N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine (CID 147820954) is N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine.
What is the SMILES notation for N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine?
The canonical SMILES for N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine is c1ccc(N(c2ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)c2ccc3cccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5Sc5ccccc54)c3c2)cc1.
What is the InChIKey of N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine?
The InChIKey is HPFORGFRMOPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2OS/c1-3-19-45(20-4-1)66(47-39-36-44(37-40-47)49-24-17-32-59-63(49)52-23-7-11-31-58(52)67(59)46-21-5-2-6-22-46)48-41-38-43-18-15-25-50(53(43)42-48)51-26-16-30-57-64(51)68-60-33-12-8-27-54(60)65(57)55-28-9-13-34-61(55)69-62-35-14-10-29-56(62)65/h1-42H.
What are the key properties of N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine?
N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine has a molecular weight of 899.13 g/mol, XLogP of 17.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-8-spiro[thioxanthene-9,9'-xanthene]-4'-ylnaphthalen-2-amine is sourced from PubChem (CID 147820954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).