8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine

C88H62N6O3S2 — CID 58501578

IUPAC8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
SMILESCc1cc(Cc2cc(-n3c4ccccc4c4ccccc43)ccn2)cc(C)c1-c1cc(COc2ccc3sc4ccncc4c3c2)c2oc3c(COc4ccc5sc6ccncc6c5c4)cc(-c4c(C)cc(Cc5cc(-n6c7ccccc7c7ccccc76)ccn5)cc4C)cc3c2c1
InChIInChI=1S/C88H62N6O3S2/c1-51-33-55(37-61-43-63(25-31-91-61)93-77-17-9-5-13-67(77)68-14-6-10-18-78(68)93)34-52(2)85(51)57-39-59(49-95-65-21-23-81-71(45-65)75-47-89-29-27-83(75)98-81)87-73(41-57)74-42-58(40-60(88(74)97-87)50-96-66-22-24-82-72(46-66)76-48-90-30-28-84(76)99-82)86-53(3)35-56(36-54(86)4)38-62-44-64(26-32-92-62)94-79-19-11-7-15-69(79)70-16-8-12-20-80(70)94/h5-36,39-48H,37-38,49-50H2,1-4H3
InChIKeyJMFGUXRWSWSWGF-UHFFFAOYSA-N
MW1315.64 g/mol
LogP23.00
Rot. Bonds14

About 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine

8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 58501578) has the molecular formula C88H62N6O3S2 and a molecular weight of 1315.64 g/mol. Its IUPAC name is 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
PubChem CID58501578
Molecular FormulaC88H62N6O3S2
Molecular Weight1315.64 g/mol
Exact Mass1314.43
IUPAC Name8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
SMILESCc1cc(Cc2cc(-n3c4ccccc4c4ccccc43)ccn2)cc(C)c1-c1cc(COc2ccc3sc4ccncc4c3c2)c2oc3c(COc4ccc5sc6ccncc6c5c4)cc(-c4c(C)cc(Cc5cc(-n6c7ccccc7c7ccccc76)ccn5)cc4C)cc3c2c1
InChIInChI=1S/C88H62N6O3S2/c1-51-33-55(37-61-43-63(25-31-91-61)93-77-17-9-5-13-67(77)68-14-6-10-18-78(68)93)34-52(2)85(51)57-39-59(49-95-65-21-23-81-71(45-65)75-47-89-29-27-83(75)98-81)87-73(41-57)74-42-58(40-60(88(74)97-87)50-96-66-22-24-82-72(46-66)76-48-90-30-28-84(76)99-82)86-53(3)35-56(36-54(86)4)38-62-44-64(26-32-92-62)94-79-19-11-7-15-69(79)70-16-8-12-20-80(70)94/h5-36,39-48H,37-38,49-50H2,1-4H3
InChIKeyJMFGUXRWSWSWGF-UHFFFAOYSA-N
XLogP23.00
TPSA93.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.64
LogP ≤ 523.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine (CID 58501578) is 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine is Cc1cc(Cc2cc(-n3c4ccccc4c4ccccc43)ccn2)cc(C)c1-c1cc(COc2ccc3sc4ccncc4c3c2)c2oc3c(COc4ccc5sc6ccncc6c5c4)cc(-c4c(C)cc(Cc5cc(-n6c7ccccc7c7ccccc76)ccn5)cc4C)cc3c2c1.
What is the InChIKey of 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is JMFGUXRWSWSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H62N6O3S2/c1-51-33-55(37-61-43-63(25-31-91-61)93-77-17-9-5-13-67(77)68-14-6-10-18-78(68)93)34-52(2)85(51)57-39-59(49-95-65-21-23-81-71(45-65)75-47-89-29-27-83(75)98-81)87-73(41-57)74-42-58(40-60(88(74)97-87)50-96-66-22-24-82-72(46-66)76-48-90-30-28-84(76)99-82)86-53(3)35-56(36-54(86)4)38-62-44-64(26-32-92-62)94-79-19-11-7-15-69(79)70-16-8-12-20-80(70)94/h5-36,39-48H,37-38,49-50H2,1-4H3.
What are the key properties of 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine?
8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 1315.64 g/mol, XLogP of 23.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-([1]benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 58501578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).