N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine

C54H43NS — CID 145021150

IUPACN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4cccc5c4sc4c6c(ccc45)C(C)(C)c4ccccc4-6)C4C=CC(c5ccccc5)=CC4)cc3)cc21
InChIInChI=1S/C54H43NS/c1-53(2)46-19-11-9-16-44(46)50-47(53)32-31-43-42-17-12-20-49(51(42)56-52(43)50)55(38-26-21-35(22-27-38)34-13-6-5-7-14-34)39-28-23-36(24-29-39)37-25-30-41-40-15-8-10-18-45(40)54(3,4)48(41)33-37/h5-26,28-33,38H,27H2,1-4H3
InChIKeyROBBMFVDULELCI-UHFFFAOYSA-N
MW738.01 g/mol
LogP14.88
Rot. Bonds5

About N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine (PubChem CID 145021150) has the molecular formula C54H43NS and a molecular weight of 738.01 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine
PubChem CID145021150
Molecular FormulaC54H43NS
Molecular Weight738.01 g/mol
Exact Mass737.31
IUPAC NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4cccc5c4sc4c6c(ccc45)C(C)(C)c4ccccc4-6)C4C=CC(c5ccccc5)=CC4)cc3)cc21
InChIInChI=1S/C54H43NS/c1-53(2)46-19-11-9-16-44(46)50-47(53)32-31-43-42-17-12-20-49(51(42)56-52(43)50)55(38-26-21-35(22-27-38)34-13-6-5-7-14-34)39-28-23-36(24-29-39)37-25-30-41-40-15-8-10-18-45(40)54(3,4)48(41)33-37/h5-26,28-33,38H,27H2,1-4H3
InChIKeyROBBMFVDULELCI-UHFFFAOYSA-N
XLogP14.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.01
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine with MolForge

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Related Compounds

9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 170411394
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 134504581
N-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)cyclohexa-2,4-dien-1-yl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 170412956
N-(9,9-diphenylfluoren-4-yl)-9-methyl-9-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 126595186
12,12-dimethyl-N,N-bis(4-phenylphenyl)fluoreno[1,2-b][1]benzothiol-10-amine
CID 146437091
N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118405183
9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 129301169
1-N,3-N-bis(2-methyl-4-phenylphenyl)-3-N-(4-phenylcyclohexa-2,4-dien-1-yl)-1-N-(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 139540997
9,9-dimethyl-N-naphthalen-1-yl-N-[2-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]-7-(4-phenylphenyl)fluoren-2-amine
CID 121321577
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine?
The IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine (CID 145021150) is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4cccc5c4sc4c6c(ccc45)C(C)(C)c4ccccc4-6)C4C=CC(c5ccccc5)=CC4)cc3)cc21.
What is the InChIKey of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine?
The InChIKey is ROBBMFVDULELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43NS/c1-53(2)46-19-11-9-16-44(46)50-47(53)32-31-43-42-17-12-20-49(51(42)56-52(43)50)55(38-26-21-35(22-27-38)34-13-6-5-7-14-34)39-28-23-36(24-29-39)37-25-30-41-40-15-8-10-18-45(40)54(3,4)48(41)33-37/h5-26,28-33,38H,27H2,1-4H3.
What are the key properties of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine?
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine has a molecular weight of 738.01 g/mol, XLogP of 14.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 145021150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).