N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine

C48H41NS — CID 163512500

IUPACN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC4C(C=C3)C3=C(CCc5c3sc3ccccc53)C4(C)C)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C48H41NS/c1-47(2)40-16-10-8-14-35(40)36-24-22-33(28-42(36)47)49(32-20-18-31(19-21-32)30-12-6-5-7-13-30)34-23-25-39-43(29-34)48(3,4)41-27-26-38-37-15-9-11-17-44(37)50-46(38)45(39)41/h5-25,28-29,39,43H,26-27H2,1-4H3
InChIKeyDDWIADTWDKWMLS-UHFFFAOYSA-N
MW663.93 g/mol
LogP13.14
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine (PubChem CID 163512500) has the molecular formula C48H41NS and a molecular weight of 663.93 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine
PubChem CID163512500
Molecular FormulaC48H41NS
Molecular Weight663.93 g/mol
Exact Mass663.30
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=CC4C(C=C3)C3=C(CCc5c3sc3ccccc53)C4(C)C)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C48H41NS/c1-47(2)40-16-10-8-14-35(40)36-24-22-33(28-42(36)47)49(32-20-18-31(19-21-32)30-12-6-5-7-13-30)34-23-25-39-43(29-34)48(3,4)41-27-26-38-37-15-9-11-17-44(37)50-46(38)45(39)41/h5-25,28-29,39,43H,26-27H2,1-4H3
InChIKeyDDWIADTWDKWMLS-UHFFFAOYSA-N
XLogP13.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine with MolForge

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Related Compounds

N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
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
7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 156549343
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
4-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 70917255
3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
CID 118485800
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
9,9-dimethyl-N-[4-(2-phenyldibenzothiophen-4-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 140919088
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-4-(4-phenylphenyl)dibenzothiophen-2-amine
CID 140919448
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine (CID 163512500) is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine is CC1(C)c2ccccc2-c2ccc(N(C3=CC4C(C=C3)C3=C(CCc5c3sc3ccccc53)C4(C)C)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine?
The InChIKey is DDWIADTWDKWMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41NS/c1-47(2)40-16-10-8-14-35(40)36-24-22-33(28-42(36)47)49(32-20-18-31(19-21-32)30-12-6-5-7-13-30)34-23-25-39-43(29-34)48(3,4)41-27-26-38-37-15-9-11-17-44(37)50-46(38)45(39)41/h5-25,28-29,39,43H,26-27H2,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine?
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine has a molecular weight of 663.93 g/mol, XLogP of 13.14, 4 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-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine is sourced from PubChem (CID 163512500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).