N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine

C53H34N2S — CID 164794018

IUPACN,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc3c4c(cccc24)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)54(37-30-32-49-42(34-37)39-21-8-12-27-47(39)55(49)36-18-5-2-6-19-36)48-33-31-40-38-20-7-9-23-43(38)53(46-26-15-22-41(48)52(40)46)44-24-10-13-28-50(44)56-51-29-14-11-25-45(51)53/h1-34H
InChIKeyWXFURJCCONTNGF-UHFFFAOYSA-N
MW730.94 g/mol
LogP14.23
Rot. Bonds4

About N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine

N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine (PubChem CID 164794018) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine.

Molecular Properties

Compound NameN,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
PubChem CID164794018
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC NameN,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc3c4c(cccc24)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C53H34N2S/c1-3-16-35(17-4-1)54(37-30-32-49-42(34-37)39-21-8-12-27-47(39)55(49)36-18-5-2-6-19-36)48-33-31-40-38-20-7-9-23-43(38)53(46-26-15-22-41(48)52(40)46)44-24-10-13-28-50(44)56-51-29-14-11-25-45(51)53/h1-34H
InChIKeyWXFURJCCONTNGF-UHFFFAOYSA-N
XLogP14.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164794575
N,9-diphenyl-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165019267
N,9-diphenyl-N-(9-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-3-yl)carbazol-2-amine
CID 164732106
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-1-amine
CID 146333559
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476470
N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164793862
9-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165015040
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165052697
9-phenyl-N-(4-phenylphenyl)-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165019271
CID 134451097
CID 134451097
9-phenyl-N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)carbazol-2-amine
CID 164960518
N,9-dinaphthalen-2-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine;N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine;N-naphthalen-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine;9-naphthalen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine
CID 165032173

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine?
The IUPAC name of N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine (CID 164794018) is N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine.
What is the SMILES notation for N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine?
The canonical SMILES for N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine is c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc3c4c(cccc24)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine?
The InChIKey is WXFURJCCONTNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-16-35(17-4-1)54(37-30-32-49-42(34-37)39-21-8-12-27-47(39)55(49)36-18-5-2-6-19-36)48-33-31-40-38-20-7-9-23-43(38)53(46-26-15-22-41(48)52(40)46)44-24-10-13-28-50(44)56-51-29-14-11-25-45(51)53/h1-34H.
What are the key properties of N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine?
N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine has a molecular weight of 730.94 g/mol, XLogP of 14.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine is sourced from PubChem (CID 164794018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).