N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine

C47H31NS — CID 177122049

IUPACN-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cccc(Nc5cccc6c5sc5c7ccccc7ccc65)c4)cccc32)cc1
InChIInChI=1S/C47H31NS/c1-3-16-33(17-4-1)47(34-18-5-2-6-19-34)41-25-10-9-22-40(41)44-36(23-12-26-42(44)47)32-15-11-20-35(30-32)48-43-27-13-24-38-39-29-28-31-14-7-8-21-37(31)45(39)49-46(38)43/h1-30,48H
InChIKeyNCDWDQVVUYSCEV-UHFFFAOYSA-N
MW641.84 g/mol
LogP12.98
Rot. Bonds5

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

N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 177122049) has the molecular formula C47H31NS and a molecular weight of 641.84 g/mol. Its IUPAC name is N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID177122049
Molecular FormulaC47H31NS
Molecular Weight641.84 g/mol
Exact Mass641.22
IUPAC NameN-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cccc(Nc5cccc6c5sc5c7ccccc7ccc65)c4)cccc32)cc1
InChIInChI=1S/C47H31NS/c1-3-16-33(17-4-1)47(34-18-5-2-6-19-34)41-25-10-9-22-40(41)44-36(23-12-26-42(44)47)32-15-11-20-35(30-32)48-43-27-13-24-38-39-29-28-31-14-7-8-21-37(31)45(39)49-46(38)43/h1-30,48H
InChIKeyNCDWDQVVUYSCEV-UHFFFAOYSA-N
XLogP12.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 177121667
15-[4-(9,9-diphenylfluoren-4-yl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156514775
N-naphthalen-1-yl-9,9-diphenylfluoren-3-amine
CID 170993392
N-[4-[4-(4-naphthalen-1-ylphenyl)phenyl]phenyl]-9,9-diphenylfluoren-4-amine
CID 172544729
2-naphtho[1,2-b][1]benzothiol-10-yl-N-phenylaniline
CID 164934523
N-[4-(8-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9-diphenylfluoren-4-amine
CID 177114125
16-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
CID 156514940
N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-N-naphtho[1,2-b][1]benzothiol-10-ylnaphtho[1,2-b][1]benzothiol-10-amine
CID 177121427
N-dibenzothiophen-3-yl-N-(9,9-diphenylfluoren-4-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121395
2-[3-(9,9-diphenylfluoren-4-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 146649016
2-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
CID 162196091
9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-4-amine
CID 170289309

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine (CID 177122049) is N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cccc(Nc5cccc6c5sc5c7ccccc7ccc65)c4)cccc32)cc1.
What is the InChIKey of N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is NCDWDQVVUYSCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31NS/c1-3-16-33(17-4-1)47(34-18-5-2-6-19-34)41-25-10-9-22-40(41)44-36(23-12-26-42(44)47)32-15-11-20-35(30-32)48-43-27-13-24-38-39-29-28-31-14-7-8-21-37(31)45(39)49-46(38)43/h1-30,48H.
What are the key properties of N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine has a molecular weight of 641.84 g/mol, XLogP of 12.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 177122049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).