N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine

C48H37NS — CID 171401883

IUPACN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc5c(c(-c6ccccc6)c34)-c3ccccc3C5(C)C)cc21
InChIInChI=1S/C48H37NS/c1-47(2)38-21-13-11-19-34(38)35-25-23-32(27-40(35)47)49(31-17-9-6-10-18-31)33-24-26-37-42(28-33)50-43-29-41-45(36-20-12-14-22-39(36)48(41,3)4)44(46(37)43)30-15-7-5-8-16-30/h5-29H,1-4H3
InChIKeyCQEBWORUTRSTOD-UHFFFAOYSA-N
MW659.90 g/mol
LogP13.80
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine (PubChem CID 171401883) has the molecular formula C48H37NS and a molecular weight of 659.90 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine
PubChem CID171401883
Molecular FormulaC48H37NS
Molecular Weight659.90 g/mol
Exact Mass659.26
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc5c(c(-c6ccccc6)c34)-c3ccccc3C5(C)C)cc21
InChIInChI=1S/C48H37NS/c1-47(2)38-21-13-11-19-34(38)35-25-23-32(27-40(35)47)49(31-17-9-6-10-18-31)33-24-26-37-42(28-33)50-43-29-41-45(36-20-12-14-22-39(36)48(41,3)4)44(46(37)43)30-15-7-5-8-16-30/h5-29H,1-4H3
InChIKeyCQEBWORUTRSTOD-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.90
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
CID 171402182
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
CID 171401642
N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-N-(3-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 157396609
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7,12-triphenylfluoreno[2,3-b][1]benzothiol-2-amine
CID 171402147
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-12-phenylfluoreno[2,3-b][1]benzothiol-10-amine
CID 171402194
N-(9,9-dimethylfluoren-2-yl)-7,7,12-triphenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402158
N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine
CID 171401772
N-(9,9-dimethylfluoren-2-yl)-12',12'-dimethyl-N,5'-diphenylspiro[fluorene-9,10'-indeno[2,1-b]fluorene]-8'-amine
CID 171401786
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]phenyl]fluoren-2-amine
CID 169280592
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-2-yl)-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-3-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158900066
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
CID 171402184

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine (CID 171401883) is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc5c(c(-c6ccccc6)c34)-c3ccccc3C5(C)C)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine?
The InChIKey is CQEBWORUTRSTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NS/c1-47(2)38-21-13-11-19-34(38)35-25-23-32(27-40(35)47)49(31-17-9-6-10-18-31)33-24-26-37-42(28-33)50-43-29-41-45(36-20-12-14-22-39(36)48(41,3)4)44(46(37)43)30-15-7-5-8-16-30/h5-29H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine?
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine has a molecular weight of 659.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 171401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).