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

C72H45NOS — CID 138477662

IUPACN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6cc7ccccc7cc64)c4ccccc4-5)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-17-46(18-3-1)47-33-35-48(36-34-47)49-37-39-52(40-38-49)73(65-29-16-28-62-70(65)56-22-7-9-24-58(56)71(62)59-25-10-13-30-66(59)74-67-31-14-11-26-60(67)71)53-41-42-55-54-21-6-8-23-57(54)72(63(55)45-53)61-27-12-15-32-68(61)75-69-44-51-20-5-4-19-50(51)43-64(69)72/h1-45H
InChIKeyMLZMTWHXSMLJHJ-UHFFFAOYSA-N
MW972.23 g/mol
LogP18.94
Rot. Bonds5

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

N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477662) has the molecular formula C72H45NOS and a molecular weight of 972.23 g/mol. Its IUPAC name is N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

Compound NameN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
PubChem CID138477662
Molecular FormulaC72H45NOS
Molecular Weight972.23 g/mol
Exact Mass971.32
IUPAC NameN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6cc7ccccc7cc64)c4ccccc4-5)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-17-46(18-3-1)47-33-35-48(36-34-47)49-37-39-52(40-38-49)73(65-29-16-28-62-70(65)56-22-7-9-24-58(56)71(62)59-25-10-13-30-66(59)74-67-31-14-11-26-60(67)71)53-41-42-55-54-21-6-8-23-57(54)72(63(55)45-53)61-27-12-15-32-68(61)75-69-44-51-20-5-4-19-50(51)43-64(69)72/h1-45H
InChIKeyMLZMTWHXSMLJHJ-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-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477675
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-[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'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477453
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
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138477601
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477727
N-spiro[fluorene-9,9'-thioxanthene]-3-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-spiro[fluorene-9,9'-xanthene]-2-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 160801103
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-1-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138476285
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-7-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477388

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The IUPAC name of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477662) is N-[4-(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-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The canonical SMILES for N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6cc7ccccc7cc64)c4ccccc4-5)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
The InChIKey is MLZMTWHXSMLJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45NOS/c1-2-17-46(18-3-1)47-33-35-48(36-34-47)49-37-39-52(40-38-49)73(65-29-16-28-62-70(65)56-22-7-9-24-58(56)71(62)59-25-10-13-30-66(59)74-67-31-14-11-26-60(67)71)53-41-42-55-54-21-6-8-23-57(54)72(63(55)45-53)61-27-12-15-32-68(61)75-69-44-51-20-5-4-19-50(51)43-64(69)72/h1-45H.
What are the key properties of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine?
N-[4-(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-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).