N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine

C43H33NS — CID 118487076

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc4ccccc4c3)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C43H33NS/c1-43(2)38-24-22-34(27-37(38)41-39(43)25-23-36-35-14-8-9-15-40(35)45-42(36)41)44(33-21-18-29-12-6-7-13-31(29)26-33)32-19-16-30(17-20-32)28-10-4-3-5-11-28/h4,6-27H,3,5H2,1-2H3
InChIKeyJEIAHQHSDBPSLY-UHFFFAOYSA-N
MW595.81 g/mol
LogP12.72
Rot. Bonds4

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine (PubChem CID 118487076) has the molecular formula C43H33NS and a molecular weight of 595.81 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
PubChem CID118487076
Molecular FormulaC43H33NS
Molecular Weight595.81 g/mol
Exact Mass595.23
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc4ccccc4c3)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C43H33NS/c1-43(2)38-24-22-34(27-37(38)41-39(43)25-23-36-35-14-8-9-15-40(35)45-42(36)41)44(33-21-18-29-12-6-7-13-31(29)26-33)32-19-16-30(17-20-32)28-10-4-3-5-11-28/h4,6-27H,3,5H2,1-2H3
InChIKeyJEIAHQHSDBPSLY-UHFFFAOYSA-N
XLogP12.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine with MolForge

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Related Compounds

7,7-dimethyl-N,N-dinaphthalen-2-ylfluoreno[5,6-b][1]benzothiol-9-amine
CID 158075221
7,7-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine
CID 118405294
N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118405381
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118405183
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118405309
N,N-bis(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 162178782
N-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 135277767
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463220
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
CID 170042855
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine (CID 118487076) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine is CC1(C)c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc4ccccc4c3)cc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The InChIKey is JEIAHQHSDBPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NS/c1-43(2)38-24-22-34(27-37(38)41-39(43)25-23-36-35-14-8-9-15-40(35)45-42(36)41)44(33-21-18-29-12-6-7-13-31(29)26-33)32-19-16-30(17-20-32)28-10-4-3-5-11-28/h4,6-27H,3,5H2,1-2H3.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine has a molecular weight of 595.81 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine is sourced from PubChem (CID 118487076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).