N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

C66H41NOS — CID 138477245

IUPACN-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
SMILESc1ccc(-c2ccc(Nc3cc4c(cc3-c3cccc5c3-c3ccccc3C53c5ccccc5Sc5ccccc53)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3ccccc23)cc1
InChIInChI=1S/C66H41NOS/c1-2-19-41(20-3-1)42-37-38-58(45-23-5-4-21-43(42)45)67-59-40-48-44-22-6-8-26-50(44)65(52-28-10-14-33-60(52)68-61-34-15-11-29-53(61)65)57(48)39-49(59)46-25-18-32-56-64(46)47-24-7-9-27-51(47)66(56)54-30-12-16-35-62(54)69-63-36-17-13-31-55(63)66/h1-40,67H
InChIKeyCAGGWAZYKAKKRE-UHFFFAOYSA-N
MW896.13 g/mol
LogP17.21
Rot. Bonds4

About N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (PubChem CID 138477245) has the molecular formula C66H41NOS and a molecular weight of 896.13 g/mol. Its IUPAC name is N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.

Molecular Properties

Compound NameN-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
PubChem CID138477245
Molecular FormulaC66H41NOS
Molecular Weight896.13 g/mol
Exact Mass895.29
IUPAC NameN-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
SMILESc1ccc(-c2ccc(Nc3cc4c(cc3-c3cccc5c3-c3ccccc3C53c5ccccc5Sc5ccccc53)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3ccccc23)cc1
InChIInChI=1S/C66H41NOS/c1-2-19-41(20-3-1)42-37-38-58(45-23-5-4-21-43(42)45)67-59-40-48-44-22-6-8-26-50(44)65(52-28-10-14-33-60(52)68-61-34-15-11-29-53(61)65)57(48)39-49(59)46-25-18-32-56-64(46)47-24-7-9-27-51(47)66(56)54-30-12-16-35-62(54)69-63-36-17-13-31-55(63)66/h1-40,67H
InChIKeyCAGGWAZYKAKKRE-UHFFFAOYSA-N
XLogP17.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.13
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylnaphthalen-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138476782
N-(4-phenylnaphthalen-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477523
N-(4-phenylnaphthalen-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476060
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477453
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
N-(3-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476091
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138477601
5-spiro[benzo[b]fluorene-11,9'-fluorene]-4'-ylspiro[benzo[c]xanthene-7,9'-fluorene]
CID 170019999
N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476202
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476201
N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477465
N-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-1-amine
CID 172508818

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?
The IUPAC name of N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (CID 138477245) is N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.
What is the SMILES notation for N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?
The canonical SMILES for N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is c1ccc(-c2ccc(Nc3cc4c(cc3-c3cccc5c3-c3ccccc3C53c5ccccc5Sc5ccccc53)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3ccccc23)cc1.
What is the InChIKey of N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?
The InChIKey is CAGGWAZYKAKKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41NOS/c1-2-19-41(20-3-1)42-37-38-58(45-23-5-4-21-43(42)45)67-59-40-48-44-22-6-8-26-50(44)65(52-28-10-14-33-60(52)68-61-34-15-11-29-53(61)65)57(48)39-49(59)46-25-18-32-56-64(46)47-24-7-9-27-51(47)66(56)54-30-12-16-35-62(54)69-63-36-17-13-31-55(63)66/h1-40,67H.
What are the key properties of N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?
N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine has a molecular weight of 896.13 g/mol, XLogP of 17.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylnaphthalen-1-yl)-2-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is sourced from PubChem (CID 138477245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).