N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine

C55H39NS — CID 169280286

IUPACN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)c5c6ccccc6sc5c5ccccc45)cc3)cc21
InChIInChI=1S/C55H39NS/c1-55(2)48-23-13-11-19-43(48)44-34-29-40(35-49(44)55)38-27-32-42(33-28-38)56(41-30-25-37(26-31-41)36-15-5-3-6-16-36)53-45-20-9-10-21-46(45)54-52(47-22-12-14-24-50(47)57-54)51(53)39-17-7-4-8-18-39/h3-35H,1-2H3
InChIKeySGMLHCUVGBHFJX-UHFFFAOYSA-N
MW745.99 g/mol
LogP15.98
Rot. Bonds6

About N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine (PubChem CID 169280286) has the molecular formula C55H39NS and a molecular weight of 745.99 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
PubChem CID169280286
Molecular FormulaC55H39NS
Molecular Weight745.99 g/mol
Exact Mass745.28
IUPAC NameN-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)c5c6ccccc6sc5c5ccccc45)cc3)cc21
InChIInChI=1S/C55H39NS/c1-55(2)48-23-13-11-19-43(48)44-34-29-40(35-49(44)55)38-27-32-42(33-28-38)56(41-30-25-37(26-31-41)36-15-5-3-6-16-36)53-45-20-9-10-21-46(45)54-52(47-22-12-14-24-50(47)57-54)51(53)39-17-7-4-8-18-39/h3-35H,1-2H3
InChIKeySGMLHCUVGBHFJX-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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)-9,9-dimethyl-N-[4-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]phenyl]fluoren-2-amine
CID 169280592
6-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280394
N-(9,9-dimethylfluoren-2-yl)-5-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169280514
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-(9,9-dimethylfluoren-2-yl)-10-(4-phenylphenyl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304244
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]fluoren-2-amine
CID 135277566
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143
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,N-diphenyl-6-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280424
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine (CID 169280286) is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine.
What is the SMILES notation for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The canonical SMILES for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c(-c5ccccc5)c5c6ccccc6sc5c5ccccc45)cc3)cc21.
What is the InChIKey of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The InChIKey is SGMLHCUVGBHFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39NS/c1-55(2)48-23-13-11-19-43(48)44-34-29-40(35-49(44)55)38-27-32-42(33-28-38)56(41-30-25-37(26-31-41)36-15-5-3-6-16-36)53-45-20-9-10-21-46(45)54-52(47-22-12-14-24-50(47)57-54)51(53)39-17-7-4-8-18-39/h3-35H,1-2H3.
What are the key properties of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine has a molecular weight of 745.99 g/mol, XLogP of 15.98, 6 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]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine is sourced from PubChem (CID 169280286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).