7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline

C105H79N4OS+ — CID 91803545

IUPAC7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline
SMILESCC1C=C(c2ccc3ccnc(-c4ccc(C=Cc5ccc6c(c5)oc5cc(C=Cc7ccc(C8=c9ccccc9=CCN8C)cc7)ccc56)cc4)c3c2)c2c(C3=c4ccccc4=[N+]=C3)ccc(C=Cc3ccc4c(c3)sc3cc(C=Cc5ccc(C6=C7C=CC=CC7N=C6)c6ccccc56)cc(C(C)C(C)C)c34)c2C1
InChIInChI=1S/C105H79N4OS/c1-64(2)66(4)90-56-72(31-36-74-43-48-83(82-17-9-8-15-80(74)82)94-62-107-96-20-12-10-18-84(94)96)60-101-103(90)89-47-34-71(59-100(89)111-101)30-35-75-44-49-88(95-63-108-97-21-13-11-19-85(95)97)102-91(75)54-65(3)55-92(102)79-42-41-76-50-52-106-104(93(76)61-79)77-37-26-67(27-38-77)22-24-69-32-45-86-87-46-33-70(58-99(87)110-98(86)57-69)25-23-68-28-39-78(40-29-68)105-81-16-7-6-14-73(81)51-53-109(105)5/h6-52,55-66,96H,53-54H2,1-5H3/q+1
InChIKeyWDHSCYQSVQLMDN-UHFFFAOYSA-N
MW1444.88 g/mol
LogP22.57
Rot. Bonds15

About 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline

7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline (PubChem CID 91803545) has the molecular formula C105H79N4OS+ and a molecular weight of 1444.88 g/mol. Its IUPAC name is 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline
PubChem CID91803545
Molecular FormulaC105H79N4OS+
Molecular Weight1444.88 g/mol
Exact Mass1443.60
IUPAC Name7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline
SMILESCC1C=C(c2ccc3ccnc(-c4ccc(C=Cc5ccc6c(c5)oc5cc(C=Cc7ccc(C8=c9ccccc9=CCN8C)cc7)ccc56)cc4)c3c2)c2c(C3=c4ccccc4=[N+]=C3)ccc(C=Cc3ccc4c(c3)sc3cc(C=Cc5ccc(C6=C7C=CC=CC7N=C6)c6ccccc56)cc(C(C)C(C)C)c34)c2C1
InChIInChI=1S/C105H79N4OS/c1-64(2)66(4)90-56-72(31-36-74-43-48-83(82-17-9-8-15-80(74)82)94-62-107-96-20-12-10-18-84(94)96)60-101-103(90)89-47-34-71(59-100(89)111-101)30-35-75-44-49-88(95-63-108-97-21-13-11-19-85(95)97)102-91(75)54-65(3)55-92(102)79-42-41-76-50-52-106-104(93(76)61-79)77-37-26-67(27-38-77)22-24-69-32-45-86-87-46-33-70(58-99(87)110-98(86)57-69)25-23-68-28-39-78(40-29-68)105-81-16-7-6-14-73(81)51-53-109(105)5/h6-52,55-66,96H,53-54H2,1-5H3/q+1
InChIKeyWDHSCYQSVQLMDN-UHFFFAOYSA-N
XLogP22.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.88
LogP ≤ 522.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline with MolForge

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Related Compounds

2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
6-Cyclopentyl-1-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 164849483
1-(7-Fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 164849772
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline?
The IUPAC name of 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline (CID 91803545) is 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline.
What is the SMILES notation for 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline?
The canonical SMILES for 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline is CC1C=C(c2ccc3ccnc(-c4ccc(C=Cc5ccc6c(c5)oc5cc(C=Cc7ccc(C8=c9ccccc9=CCN8C)cc7)ccc56)cc4)c3c2)c2c(C3=c4ccccc4=[N+]=C3)ccc(C=Cc3ccc4c(c3)sc3cc(C=Cc5ccc(C6=C7C=CC=CC7N=C6)c6ccccc56)cc(C(C)C(C)C)c34)c2C1.
What is the InChIKey of 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline?
The InChIKey is WDHSCYQSVQLMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H79N4OS/c1-64(2)66(4)90-56-72(31-36-74-43-48-83(82-17-9-8-15-80(74)82)94-62-107-96-20-12-10-18-84(94)96)60-101-103(90)89-47-34-71(59-100(89)111-101)30-35-75-44-49-88(95-63-108-97-21-13-11-19-85(95)97)102-91(75)54-65(3)55-92(102)79-42-41-76-50-52-106-104(93(76)61-79)77-37-26-67(27-38-77)22-24-69-32-45-86-87-46-33-70(58-99(87)110-98(86)57-69)25-23-68-28-39-78(40-29-68)105-81-16-7-6-14-73(81)51-53-109(105)5/h6-52,55-66,96H,53-54H2,1-5H3/q+1.
What are the key properties of 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline?
7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline has a molecular weight of 1444.88 g/mol, XLogP of 22.57, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[2-[7-[2-[4-(7aH-indol-3-yl)naphthalen-1-yl]ethenyl]-9-(3-methylbutan-2-yl)dibenzothiophen-3-yl]ethenyl]-8-indol-1-ium-3-yl-3-methyl-3,4-dihydronaphthalen-1-yl]-1-[4-[2-[7-[2-[4-(2-methyl-3H-isoquinolin-1-yl)phenyl]ethenyl]dibenzofuran-3-yl]ethenyl]phenyl]isoquinoline is sourced from PubChem (CID 91803545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).