N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine

C60H45NS — CID 171402182

IUPACN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)cc21
InChIInChI=1S/C60H45NS/c1-59(2)50-21-13-11-19-46(50)47-33-31-44(35-51(47)59)61(43-29-27-41(28-30-43)40-25-23-39(24-26-40)38-15-7-5-8-16-38)45-32-34-48-52(36-45)60(3,4)53-37-55-58(49-20-12-14-22-54(49)62-55)56(57(48)53)42-17-9-6-10-18-42/h5-37H,1-4H3
InChIKeyXKYZJZUYWQBGMP-UHFFFAOYSA-N
MW812.09 g/mol
LogP17.14
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine (PubChem CID 171402182) has the molecular formula C60H45NS and a molecular weight of 812.09 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
PubChem CID171402182
Molecular FormulaC60H45NS
Molecular Weight812.09 g/mol
Exact Mass811.33
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)cc21
InChIInChI=1S/C60H45NS/c1-59(2)50-21-13-11-19-46(50)47-33-31-44(35-51(47)59)61(43-29-27-41(28-30-43)40-25-23-39(24-26-40)38-15-7-5-8-16-38)45-32-34-48-52(36-45)60(3,4)53-37-55-58(49-20-12-14-22-54(49)62-55)56(57(48)53)42-17-9-6-10-18-42/h5-37H,1-4H3
InChIKeyXKYZJZUYWQBGMP-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine
CID 171401883
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-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)-9,9-dimethyl-N-[4-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]phenyl]fluoren-2-amine
CID 169280592
7,7-dimethyl-12-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402193
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,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)-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280868
N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401587
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The IUPAC name of 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) is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The InChIKey is XKYZJZUYWQBGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS/c1-59(2)50-21-13-11-19-46(50)47-33-31-44(35-51(47)59)61(43-29-27-41(28-30-43)40-25-23-39(24-26-40)38-15-7-5-8-16-38)45-32-34-48-52(36-45)60(3,4)53-37-55-58(49-20-12-14-22-54(49)62-55)56(57(48)53)42-17-9-6-10-18-42/h5-37H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine has a molecular weight of 812.09 g/mol, XLogP of 17.14, 6 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-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine is sourced from PubChem (CID 171402182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).