(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine

C40H33NS — CID 155000853

IUPAC(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine
SMILESC=C1/C=C\C=C/CSc2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C4(C)C)c21
InChIInChI=1S/C40H33NS/c1-28-14-6-5-11-27-42-37-22-13-21-35(38(28)37)41(31-25-23-30(24-26-31)29-15-7-4-8-16-29)36-20-12-19-34-39(36)32-17-9-10-18-33(32)40(34,2)3/h4-26H,1,27H2,2-3H3/b11-5-,14-6-
InChIKeyXGKUNRUKLPKURW-YEHJJGNSSA-N
MW559.78 g/mol
LogP11.36
Rot. Bonds4

About (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine

(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine (PubChem CID 155000853) has the molecular formula C40H33NS and a molecular weight of 559.78 g/mol. Its IUPAC name is (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine.

Molecular Properties

Compound Name(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine
PubChem CID155000853
Molecular FormulaC40H33NS
Molecular Weight559.78 g/mol
Exact Mass559.23
IUPAC Name(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine
SMILESC=C1/C=C\C=C/CSc2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C4(C)C)c21
InChIInChI=1S/C40H33NS/c1-28-14-6-5-11-27-42-37-22-13-21-35(38(28)37)41(31-25-23-30(24-26-31)29-15-7-4-8-16-29)36-20-12-19-34-39(36)32-17-9-10-18-33(32)40(34,2)3/h4-26H,1,27H2,2-3H3/b11-5-,14-6-
InChIKeyXGKUNRUKLPKURW-YEHJJGNSSA-N
XLogP11.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-4-amine
CID 90294553
9,9-dimethyl-N-(4-phenylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 168789453
N-(9,9-dimethylfluoren-4-yl)-N-[4-(4-phenylphenyl)phenyl]fluoranthen-3-amine
CID 139498840
9,9-dimethyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169020491
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-1-phenyl-N-(4-phenylphenyl)fluoren-3-amine
CID 167197127
N-[3-(9,9-dimethylfluoren-2-yl)-2-(2-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 167285886
N-(9,9-dimethylfluoren-4-yl)-2'-(3-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129258937
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 168789552
9,9-dimethyl-N,N-bis(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-amine
CID 142481166
N-(2-dibenzofuran-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 176583150
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355193
N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-N-(4-phenylphenyl)indeno[1,2-b]fluoren-4-amine
CID 138461764

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine?
The IUPAC name of (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine (CID 155000853) is (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine.
What is the SMILES notation for (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine?
The canonical SMILES for (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine is C=C1/C=C\C=C/CSc2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C4(C)C)c21.
What is the InChIKey of (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine?
The InChIKey is XGKUNRUKLPKURW-YEHJJGNSSA-N. The full InChI is InChI=1S/C40H33NS/c1-28-14-6-5-11-27-42-37-22-13-21-35(38(28)37)41(31-25-23-30(24-26-31)29-15-7-4-8-16-29)36-20-12-19-34-39(36)32-17-9-10-18-33(32)40(34,2)3/h4-26H,1,27H2,2-3H3/b11-5-,14-6-.
What are the key properties of (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine?
(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine has a molecular weight of 559.78 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine is sourced from PubChem (CID 155000853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).