4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol

C44H39NS — CID 154955293

IUPAC4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol
SMILESCc1ccccc1C1CC(N(c2ccc(C3=CC4C(C=C3)c3ccccc3C4(C)C)cc2)c2ccc3ccccc3c2)=CC=C1S
InChIInChI=1S/C44H39NS/c1-29-10-4-7-13-37(29)40-28-36(23-25-43(40)46)45(35-22-18-30-11-5-6-12-32(30)26-35)34-20-16-31(17-21-34)33-19-24-39-38-14-8-9-15-41(38)44(2,3)42(39)27-33/h4-27,39-40,42,46H,28H2,1-3H3
InChIKeyQWCWYVMPTNDZSA-UHFFFAOYSA-N
MW613.87 g/mol
LogP11.82
Rot. Bonds5

About 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol

4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol (PubChem CID 154955293) has the molecular formula C44H39NS and a molecular weight of 613.87 g/mol. Its IUPAC name is 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol
PubChem CID154955293
Molecular FormulaC44H39NS
Molecular Weight613.87 g/mol
Exact Mass613.28
IUPAC Name4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol
SMILESCc1ccccc1C1CC(N(c2ccc(C3=CC4C(C=C3)c3ccccc3C4(C)C)cc2)c2ccc3ccccc3c2)=CC=C1S
InChIInChI=1S/C44H39NS/c1-29-10-4-7-13-37(29)40-28-36(23-25-43(40)46)45(35-22-18-30-11-5-6-12-32(30)26-35)34-20-16-31(17-21-34)33-19-24-39-38-14-8-9-15-41(38)44(2,3)42(39)27-33/h4-27,39-40,42,46H,28H2,1-3H3
InChIKeyQWCWYVMPTNDZSA-UHFFFAOYSA-N
XLogP11.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 157466743
N-[2-[2-[2-(N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyltriphenylen-2-amine
CID 155010298
9,9-dimethyl-2-N,7-N-dinaphthalen-2-yl-2-N,7-N-diphenyl-1,9a-dihydrofluorene-2,7-diamine
CID 70965340
9-[6-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)naphthalen-2-yl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene
CID 163803571
N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline
CID 170279613
2-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylcyclohexa-2,4-dien-1-yl)-2-N',2-N'-bis(4-phenylphenyl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2,2'-diamine
CID 88673461
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-2-amine
CID 145141242
N-[4-(4-fluorophenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)-7-[4-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-4b,8a-dihydrofluoren-2-amine
CID 145345975
5-[11-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)benzo[a]carbazol-8-yl]-1-N,1-N,3-N-triphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 145204311
N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
CID 155416824
3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
CID 118485804
N-(4-cyclohexa-1,5-dien-1-yl-6-phenylcyclohexa-1,5-dien-1-yl)-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6,7-dihydrophenanthren-3-amine
CID 123855546

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol (CID 154955293) is 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol is Cc1ccccc1C1CC(N(c2ccc(C3=CC4C(C=C3)c3ccccc3C4(C)C)cc2)c2ccc3ccccc3c2)=CC=C1S.
What is the InChIKey of 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol?
The InChIKey is QWCWYVMPTNDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39NS/c1-29-10-4-7-13-37(29)40-28-36(23-25-43(40)46)45(35-22-18-30-11-5-6-12-32(30)26-35)34-20-16-31(17-21-34)33-19-24-39-38-14-8-9-15-41(38)44(2,3)42(39)27-33/h4-27,39-40,42,46H,28H2,1-3H3.
What are the key properties of 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol?
4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol has a molecular weight of 613.87 g/mol, XLogP of 11.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-naphthalen-2-ylanilino]-6-(2-methylphenyl)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 154955293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).