2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine

C46H35N3S — CID 176644100

IUPAC2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])(c1ccccc1)c1ccc2c(n1)sc1c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc4c(c3C)C(C)(C)c3ccccc3-4)cccc12
InChIInChI=1S/C46H35N3S/c1-27-25-37-33-17-10-11-20-38(33)46(3,4)40(37)28(2)42(27)49-39-24-21-30-15-8-9-16-32(30)41(39)48-44(49)36-19-12-18-34-35-23-22-31(47-45(35)50-43(34)36)26-29-13-6-5-7-14-29/h5-25H,26H2,1-4H3/i26D2
InChIKeyJYPDKIKHZOJMGO-JOCNJJTCSA-N
MW663.89 g/mol
LogP12.12
Rot. Bonds4

About 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine

2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176644100) has the molecular formula C46H35N3S and a molecular weight of 663.89 g/mol. Its IUPAC name is 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID176644100
Molecular FormulaC46H35N3S
Molecular Weight663.89 g/mol
Exact Mass663.27
IUPAC Name2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])(c1ccccc1)c1ccc2c(n1)sc1c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc4c(c3C)C(C)(C)c3ccccc3-4)cccc12
InChIInChI=1S/C46H35N3S/c1-27-25-37-33-17-10-11-20-38(33)46(3,4)40(37)28(2)42(27)49-39-24-21-30-15-8-9-16-32(30)41(39)48-44(49)36-19-12-18-34-35-23-22-31(47-45(35)50-43(34)36)26-29-13-6-5-7-14-29/h5-25H,26H2,1-4H3/i26D2
InChIKeyJYPDKIKHZOJMGO-JOCNJJTCSA-N
XLogP12.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]-trimethylsilane;iridium
CID 156671572
4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
CID 176644086
3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
CID 156657480
9-dibenzothiophen-4-yl-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole
CID 156657666
5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 176644016
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
methane;bis(1,2,3,9,9-pentamethylfluorene);bis(2,3,4,9,9-pentamethylfluorene);1,2,3-trimethylbenzene;bis(1,2,3-trimethylnaphthalene)
CID 160627023
15,15-dimethyl-23-(4-phenylbenzo[h]quinazolin-2-yl)-3-thia-23-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129185053

Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine (CID 176644100) is 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])(c1ccccc1)c1ccc2c(n1)sc1c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc4c(c3C)C(C)(C)c3ccccc3-4)cccc12.
What is the InChIKey of 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is JYPDKIKHZOJMGO-JOCNJJTCSA-N. The full InChI is InChI=1S/C46H35N3S/c1-27-25-37-33-17-10-11-20-38(33)46(3,4)40(37)28(2)42(27)49-39-24-21-30-15-8-9-16-32(30)41(39)48-44(49)36-19-12-18-34-35-23-22-31(47-45(35)50-43(34)36)26-29-13-6-5-7-14-29/h5-25H,26H2,1-4H3/i26D2.
What are the key properties of 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 663.89 g/mol, XLogP of 12.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176644100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).