10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C60H38N2OS — CID 175613502

IUPAC10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cc(-c4nc5ccccc5o4)cc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C60H38N2OS/c1-3-16-39(17-4-1)40-30-33-45(34-31-40)62(46-22-15-21-44(38-46)60(43-19-5-2-6-20-43)51-26-11-9-24-48(51)49-25-10-12-27-52(49)60)54-37-42(59-61-53-28-13-14-29-55(53)63-59)36-50-57-47-23-8-7-18-41(47)32-35-56(57)64-58(50)54/h1-38H
InChIKeyZVFQSNKNEIKCPG-UHFFFAOYSA-N
MW835.04 g/mol
LogP16.52
Rot. Bonds7

About 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 175613502) has the molecular formula C60H38N2OS and a molecular weight of 835.04 g/mol. Its IUPAC name is 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound Name10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID175613502
Molecular FormulaC60H38N2OS
Molecular Weight835.04 g/mol
Exact Mass834.27
IUPAC Name10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cc(-c4nc5ccccc5o4)cc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C60H38N2OS/c1-3-16-39(17-4-1)40-30-33-45(34-31-40)62(46-22-15-21-44(38-46)60(43-19-5-2-6-20-43)51-26-11-9-24-48(51)49-25-10-12-27-52(49)60)54-37-42(59-61-53-28-13-14-29-55(53)63-59)36-50-57-47-23-8-7-18-41(47)32-35-56(57)64-58(50)54/h1-38H
InChIKeyZVFQSNKNEIKCPG-UHFFFAOYSA-N
XLogP16.52
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 174262107
N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163549331
3-N-dibenzofuran-2-yl-1-N-naphthalen-1-yl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096638
N,N-bis(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline;N-(4-naphthalen-1-ylphenyl)-N-[3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]naphthalen-1-amine
CID 157395516
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-diphenyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473478
9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171755218
8-phenyl-N-(9-phenyldibenzothiophen-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-1-amine
CID 170045111
N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
8-phenyl-N-(9-phenyldibenzothiophen-2-yl)-N-[3-[9-(4-phenylphenyl)fluoren-9-yl]phenyl]dibenzofuran-1-amine
CID 176759756
N-phenyl-N-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]naphtho[2,1-b][1]benzofuran-11-amine
CID 169293098
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzoxazol-6-amine
CID 168731450
9-(1,3-benzoxazol-2-yl)-N,N-diphenyldibenzothiophen-4-amine
CID 171754446

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 175613502) is 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3cc(-c4nc5ccccc5o4)cc4c3sc3ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is ZVFQSNKNEIKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2OS/c1-3-16-39(17-4-1)40-30-33-45(34-31-40)62(46-22-15-21-44(38-46)60(43-19-5-2-6-20-43)51-26-11-9-24-48(51)49-25-10-12-27-52(49)60)54-37-42(59-61-53-28-13-14-29-55(53)63-59)36-50-57-47-23-8-7-18-41(47)32-35-56(57)64-58(50)54/h1-38H.
What are the key properties of 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 835.04 g/mol, XLogP of 16.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 175613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).