9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine

C75H60N2S — CID 118521053

IUPAC9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)c5ccccc5c3-4)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C75H60N2S/c1-73(2,3)55-32-40-58(41-33-55)76(60-38-29-49-17-7-9-19-52(49)45-60)57-36-27-51(28-37-57)54-31-44-64-67(47-54)75(65-23-13-15-25-70(65)78-71-26-16-14-24-66(71)75)68-48-69(62-21-11-12-22-63(62)72(64)68)77(59-42-34-56(35-43-59)74(4,5)6)61-39-30-50-18-8-10-20-53(50)46-61/h7-48H,1-6H3
InChIKeyZHONOGNRCWRZEU-UHFFFAOYSA-N
MW1021.39 g/mol
LogP21.18
Rot. Bonds7

About 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine

9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine (PubChem CID 118521053) has the molecular formula C75H60N2S and a molecular weight of 1021.39 g/mol. Its IUPAC name is 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine.

Molecular Properties

Compound Name9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine
PubChem CID118521053
Molecular FormulaC75H60N2S
Molecular Weight1021.39 g/mol
Exact Mass1020.45
IUPAC Name9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)c5ccccc5c3-4)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C75H60N2S/c1-73(2,3)55-32-40-58(41-33-55)76(60-38-29-49-17-7-9-19-52(49)45-60)57-36-27-51(28-37-57)54-31-44-64-67(47-54)75(65-23-13-15-25-70(65)78-71-26-16-14-24-66(71)75)68-48-69(62-21-11-12-22-63(62)72(64)68)77(59-42-34-56(35-43-59)74(4,5)6)61-39-30-50-18-8-10-20-53(50)46-61/h7-48H,1-6H3
InChIKeyZHONOGNRCWRZEU-UHFFFAOYSA-N
XLogP21.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.39
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diphenyl-4-[5-[4-(N-phenylanilino)phenyl]spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-yl]aniline
CID 118520998
N-phenyl-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-thioxanthene]-9-amine
CID 164730880
5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-bis(3-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine
CID 167178435
3-N',5-N-dinaphthalen-2-yl-3-N',5-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',5-diamine
CID 168775207
2-N',5-N,5-N-triphenyl-2-N'-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775192
9-N',17-N'-diphenyl-9-N',17-N'-bis(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9',17'-diamine
CID 137492787
7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-tert-butylphenyl)benzo[c]fluorene-5,9-diamine
CID 134432693
N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476072
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 177114023
N-(4-naphthalen-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-(2-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 159418135
4-N',5-N-dinaphthalen-2-yl-4-N',5-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',5-diamine
CID 168775420
2',7'-ditert-butyl-7-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 166566242

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine?
The IUPAC name of 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine (CID 118521053) is 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine.
What is the SMILES notation for 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine?
The canonical SMILES for 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)c5ccccc5c3-4)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine?
The InChIKey is ZHONOGNRCWRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H60N2S/c1-73(2,3)55-32-40-58(41-33-55)76(60-38-29-49-17-7-9-19-52(49)45-60)57-36-27-51(28-37-57)54-31-44-64-67(47-54)75(65-23-13-15-25-70(65)78-71-26-16-14-24-66(71)75)68-48-69(62-21-11-12-22-63(62)72(64)68)77(59-42-34-56(35-43-59)74(4,5)6)61-39-30-50-18-8-10-20-53(50)46-61/h7-48H,1-6H3.
What are the key properties of 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine?
9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine has a molecular weight of 1021.39 g/mol, XLogP of 21.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-tert-butyl-N-naphthalen-2-ylanilino)phenyl]-N-(4-tert-butylphenyl)-N-naphthalen-2-ylspiro[benzo[c]fluorene-7,9'-thioxanthene]-5-amine is sourced from PubChem (CID 118521053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).