N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine

C57H36N2S — CID 164794575

IUPACN-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5cccc6cccc4c56)c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C57H36N2S/c1-2-19-39(20-3-1)59-52-28-10-7-23-44(52)46-35-40(32-34-53(46)59)58(51-29-14-16-37-15-4-5-21-42(37)51)41-31-33-49-55(36-41)60-54-30-11-9-26-48(54)57(49)47-25-8-6-22-43(47)45-24-12-17-38-18-13-27-50(57)56(38)45/h1-36H
InChIKeyMRUVAUKGJSFDCI-UHFFFAOYSA-N
MW781.00 g/mol
LogP15.39
Rot. Bonds4

About N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine

N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine (PubChem CID 164794575) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
PubChem CID164794575
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC NameN-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
SMILESc1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5cccc6cccc4c56)c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C57H36N2S/c1-2-19-39(20-3-1)59-52-28-10-7-23-44(52)46-35-40(32-34-53(46)59)58(51-29-14-16-37-15-4-5-21-42(37)51)41-31-33-49-55(36-41)60-54-30-11-9-26-48(54)57(49)47-25-8-6-22-43(47)45-24-12-17-38-18-13-27-50(57)56(38)45/h1-36H
InChIKeyMRUVAUKGJSFDCI-UHFFFAOYSA-N
XLogP15.39
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164793862
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794703
N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
CID 164794018
9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164793872
N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3'-ylcarbazol-3-amine
CID 164794270
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
N-dibenzothiophen-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794241
9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794005
N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-(4-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3'-yl)carbazol-3-amine;N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 165027875
N-naphthalen-1-yl-9-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]carbazol-3-amine
CID 129264419
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-amine
CID 164794491
N-dibenzothiophen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;9-dibenzothiophen-3-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165048712

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The IUPAC name of N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine (CID 164794575) is N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The canonical SMILES for N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine is c1ccc(-n2c3ccccc3c3cc(N(c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5cccc6cccc4c56)c4cccc5ccccc45)ccc32)cc1.
What is the InChIKey of N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The InChIKey is MRUVAUKGJSFDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-2-19-39(20-3-1)59-52-28-10-7-23-44(52)46-35-40(32-34-53(46)59)58(51-29-14-16-37-15-4-5-21-42(37)51)41-31-33-49-55(36-41)60-54-30-11-9-26-48(54)57(49)47-25-8-6-22-43(47)45-24-12-17-38-18-13-27-50(57)56(38)45/h1-36H.
What are the key properties of N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine has a molecular weight of 781.00 g/mol, XLogP of 15.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine is sourced from PubChem (CID 164794575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).