N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine

C72H45NOS — CID 138477675

IUPACN-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Sc5cc6ccccc6cc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-19-46(20-3-1)47-37-39-48(40-38-47)52-23-8-14-32-64(52)73(65-33-18-31-61-70(65)55-25-7-10-27-57(55)71(61)58-28-11-15-34-66(58)74-67-35-16-12-29-59(67)71)51-41-42-54-53-24-6-9-26-56(53)72(62(54)45-51)60-30-13-17-36-68(60)75-69-44-50-22-5-4-21-49(50)43-63(69)72/h1-45H
InChIKeyOMAPEIBSHHJKHI-UHFFFAOYSA-N
MW972.23 g/mol
LogP18.94
Rot. Bonds5

About N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine

N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477675) has the molecular formula C72H45NOS and a molecular weight of 972.23 g/mol. Its IUPAC name is N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

Compound NameN-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
PubChem CID138477675
Molecular FormulaC72H45NOS
Molecular Weight972.23 g/mol
Exact Mass971.32
IUPAC NameN-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Sc5cc6ccccc6cc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-19-46(20-3-1)47-37-39-48(40-38-47)52-23-8-14-32-64(52)73(65-33-18-31-61-70(65)55-25-7-10-27-57(55)71(61)58-28-11-15-34-66(58)74-67-35-16-12-29-59(67)71)51-41-42-54-53-24-6-9-26-56(53)72(62(54)45-51)60-30-13-17-36-68(60)75-69-44-50-22-5-4-21-49(50)43-63(69)72/h1-45H
InChIKeyOMAPEIBSHHJKHI-UHFFFAOYSA-N
XLogP18.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.23
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476524
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477662
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477453
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[benzo[b]fluorene-11,9'-xanthene]-4-amine
CID 159393114
N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[c]fluorene-7,9'-thioxanthene]-10-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[c]fluorene-7,9'-thioxanthene]-11-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 161030964
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[benzo[b]fluorene-11,9'-xanthene]-3-amine
CID 138477870
N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477854
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 138477297
N-(4-naphthalen-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine;N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine;N-(2-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 159769520
N-(2-phenylphenyl)-N-spiro[benzo[c]fluorene-7,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477059
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476201
N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476202

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477675) is N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine.
What is the SMILES notation for N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The canonical SMILES for N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Sc5cc6ccccc6cc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1.
What is the InChIKey of N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The InChIKey is OMAPEIBSHHJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45NOS/c1-2-19-46(20-3-1)47-37-39-48(40-38-47)52-23-8-14-32-64(52)73(65-33-18-31-61-70(65)55-25-7-10-27-57(55)71(61)58-28-11-15-34-66(58)74-67-35-16-12-29-59(67)71)51-41-42-54-53-24-6-9-26-56(53)72(62(54)45-51)60-30-13-17-36-68(60)75-69-44-50-22-5-4-21-49(50)43-63(69)72/h1-45H.
What are the key properties of N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine has a molecular weight of 972.23 g/mol, XLogP of 18.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).