2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine

C42H44N6S — CID 135250436

IUPAC2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine
SMILESCC1=NC(C)(C)C(C)(C)N1c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(N5C(C)=NC(C)(C)C5(C)C)nc4)c4ccccc4c23)cn1
InChIInChI=1S/C42H44N6S/c1-25-45-39(3,4)41(7,8)47(25)36-19-16-28(23-43-36)27-15-18-32-34(21-27)49-35-22-33(30-13-11-12-14-31(30)38(32)35)29-17-20-37(44-24-29)48-26(2)46-40(5,6)42(48,9)10/h11-24H,1-10H3
InChIKeyXPMFLRHVTUHASI-UHFFFAOYSA-N
MW664.92 g/mol
LogP10.92
Rot. Bonds4

About 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine

2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine (PubChem CID 135250436) has the molecular formula C42H44N6S and a molecular weight of 664.92 g/mol. Its IUPAC name is 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine.

Molecular Properties

Compound Name2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine
PubChem CID135250436
Molecular FormulaC42H44N6S
Molecular Weight664.92 g/mol
Exact Mass664.33
IUPAC Name2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine
SMILESCC1=NC(C)(C)C(C)(C)N1c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(N5C(C)=NC(C)(C)C5(C)C)nc4)c4ccccc4c23)cn1
InChIInChI=1S/C42H44N6S/c1-25-45-39(3,4)41(7,8)47(25)36-19-16-28(23-43-36)27-15-18-32-34(21-27)49-35-22-33(30-13-11-12-14-31(30)38(32)35)29-17-20-37(44-24-29)48-26(2)46-40(5,6)42(48,9)10/h11-24H,1-10H3
InChIKeyXPMFLRHVTUHASI-UHFFFAOYSA-N
XLogP10.92
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine with MolForge

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Related Compounds

2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[9-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]-7,7-diphenylbenzo[c]fluoren-5-yl]pyridine
CID 135250038
4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397889
7-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-[1]benzothiolo[2,3-b]carbazole
CID 118503125
12-(5-dibenzothiophen-2-yl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 118503126
2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol
CID 164768594
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
9-naphthalen-2-yl-7-phenyl-5-[4-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]benzo[c]carbazole
CID 135249802
5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
CID 144924620
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)-1,3,5-triazine
CID 166846572
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole
CID 154968709
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine?
The IUPAC name of 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine (CID 135250436) is 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine.
What is the SMILES notation for 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine?
The canonical SMILES for 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine is CC1=NC(C)(C)C(C)(C)N1c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(N5C(C)=NC(C)(C)C5(C)C)nc4)c4ccccc4c23)cn1.
What is the InChIKey of 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine?
The InChIKey is XPMFLRHVTUHASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6S/c1-25-45-39(3,4)41(7,8)47(25)36-19-16-28(23-43-36)27-15-18-32-34(21-27)49-35-22-33(30-13-11-12-14-31(30)38(32)35)29-17-20-37(44-24-29)48-26(2)46-40(5,6)42(48,9)10/h11-24H,1-10H3.
What are the key properties of 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine?
2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine has a molecular weight of 664.92 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4,5,5-pentamethylimidazol-1-yl)-5-[5-[6-(2,4,4,5,5-pentamethylimidazol-1-yl)-3-pyridinyl]naphtho[2,1-b][1]benzothiol-9-yl]pyridine is sourced from PubChem (CID 135250436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).