N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine

C47H45NS — CID 170543273

IUPACN,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine
SMILESCC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C47H45NS/c1-47(2)43-27-36(19-20-37(43)39-21-22-40-38-5-3-4-6-44(38)49-46(40)45(39)47)48(34-15-11-30(12-16-34)41-25-28-7-9-32(41)23-28)35-17-13-31(14-18-35)42-26-29-8-10-33(42)24-29/h3-6,11-22,27-29,32-33,41-42H,7-10,23-26H2,1-2H3
InChIKeyHWQQKJKURJHUAE-UHFFFAOYSA-N
MW655.95 g/mol
LogP13.64
Rot. Bonds5

About N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine

N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine (PubChem CID 170543273) has the molecular formula C47H45NS and a molecular weight of 655.95 g/mol. Its IUPAC name is N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine
PubChem CID170543273
Molecular FormulaC47H45NS
Molecular Weight655.95 g/mol
Exact Mass655.33
IUPAC NameN,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine
SMILESCC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C47H45NS/c1-47(2)43-27-36(19-20-37(43)39-21-22-40-38-5-3-4-6-44(38)49-46(40)45(39)47)48(34-15-11-30(12-16-34)41-25-28-7-9-32(41)23-28)35-17-13-31(14-18-35)42-26-29-8-10-33(42)24-29/h3-6,11-22,27-29,32-33,41-42H,7-10,23-26H2,1-2H3
InChIKeyHWQQKJKURJHUAE-UHFFFAOYSA-N
XLogP13.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

12,12-dimethyl-N-naphthalen-2-yl-N-phenylfluoreno[1,2-b][1]benzothiol-2-amine
CID 146491208
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-11,12,12-trimethylindeno[2,1-a]carbazol-2-amine
CID 170543198
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 165165113
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-8-(2-phenylphenyl)fluoren-2-amine
CID 168738743
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-amine
CID 170543143
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(3-cyclohexylphenyl)-9,9-dimethyl-8-phenylfluoren-2-amine
CID 168739480
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(3-cyclohexylphenyl)-9,9-dimethylfluoren-2-amine
CID 168738501
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(2-cyclohexylphenyl)phenyl]-9,9-dimethyl-8-(2-phenylphenyl)fluoren-2-amine
CID 168738887
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[3-(2-cyclohexylphenyl)phenyl]-9,9-dimethyl-8-naphthalen-1-ylfluoren-2-amine
CID 168739061
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-8-naphthalen-2-ylfluoren-2-amine
CID 168739163
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
CID 170543221
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-5,11,11-trimethylindeno[1,2-b]carbazol-9-amine
CID 170543069

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine?
The IUPAC name of N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine (CID 170543273) is N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine.
What is the SMILES notation for N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine?
The canonical SMILES for N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine is CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc2-c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine?
The InChIKey is HWQQKJKURJHUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45NS/c1-47(2)43-27-36(19-20-37(43)39-21-22-40-38-5-3-4-6-44(38)49-46(40)45(39)47)48(34-15-11-30(12-16-34)41-25-28-7-9-32(41)23-28)35-17-13-31(14-18-35)42-26-29-8-10-33(42)24-29/h3-6,11-22,27-29,32-33,41-42H,7-10,23-26H2,1-2H3.
What are the key properties of N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine?
N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine has a molecular weight of 655.95 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine is sourced from PubChem (CID 170543273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).