6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline

C110H67N7S2 — CID 146489034

IUPAC6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESC=C(/C=C\C(=C/C)c1nc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc2c2c1sc1ccccc12)c1ccc2c(-c3cccc4ccc(-c5cccc6c5nc(-c5ccc(-c7cccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)c7)cc5)c5sc7ccccc7c56)cc34)cc3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C110H67N7S2/c1-3-66(104-109-101(86-32-11-13-41-99(86)118-109)88-37-22-35-78(106(88)116-104)74-51-53-84-81-30-8-7-28-79(81)80-29-9-10-31-82(80)91(84)61-74)44-43-65(2)93-56-54-85-92(62-75-52-55-94(69-23-5-4-6-24-69)115-103(75)108(85)114-93)83-36-20-25-68-47-50-73(60-90(68)83)77-34-21-38-89-102-87-33-12-14-42-100(87)119-110(102)105(117-107(77)89)70-48-45-67(46-49-70)71-26-19-27-72(59-71)76-63-97(95-39-15-17-57-111-95)113-98(64-76)96-40-16-18-58-112-96/h3-64H,2H2,1H3/b44-43-,66-3+
InChIKeyGJWKRIXXHBTNIW-UYLCOFKNSA-N
MW1550.93 g/mol
LogP30.09
Rot. Bonds13

About 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline

6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489034) has the molecular formula C110H67N7S2 and a molecular weight of 1550.93 g/mol. Its IUPAC name is 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489034
Molecular FormulaC110H67N7S2
Molecular Weight1550.93 g/mol
Exact Mass1549.49
IUPAC Name6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESC=C(/C=C\C(=C/C)c1nc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc2c2c1sc1ccccc12)c1ccc2c(-c3cccc4ccc(-c5cccc6c5nc(-c5ccc(-c7cccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)c7)cc5)c5sc7ccccc7c56)cc34)cc3ccc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C110H67N7S2/c1-3-66(104-109-101(86-32-11-13-41-99(86)118-109)88-37-22-35-78(106(88)116-104)74-51-53-84-81-30-8-7-28-79(81)80-29-9-10-31-82(80)91(84)61-74)44-43-65(2)93-56-54-85-92(62-75-52-55-94(69-23-5-4-6-24-69)115-103(75)108(85)114-93)83-36-20-25-68-47-50-73(60-90(68)83)77-34-21-38-89-102-87-33-12-14-42-100(87)119-110(102)105(117-107(77)89)70-48-45-67(46-49-70)71-26-19-27-72(59-71)76-63-97(95-39-15-17-57-111-95)113-98(64-76)96-40-16-18-58-112-96/h3-64H,2H2,1H3/b44-43-,66-3+
InChIKeyGJWKRIXXHBTNIW-UYLCOFKNSA-N
XLogP30.09
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001550.93
LogP ≤ 530.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline (CID 146489034) is 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline is C=C(/C=C\C(=C/C)c1nc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc2c2c1sc1ccccc12)c1ccc2c(-c3cccc4ccc(-c5cccc6c5nc(-c5ccc(-c7cccc(-c8cc(-c9ccccn9)nc(-c9ccccn9)c8)c7)cc5)c5sc7ccccc7c56)cc34)cc3ccc(-c4ccccc4)nc3c2n1.
What is the InChIKey of 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is GJWKRIXXHBTNIW-UYLCOFKNSA-N. The full InChI is InChI=1S/C110H67N7S2/c1-3-66(104-109-101(86-32-11-13-41-99(86)118-109)88-37-22-35-78(106(88)116-104)74-51-53-84-81-30-8-7-28-79(81)80-29-9-10-31-82(80)91(84)61-74)44-43-65(2)93-56-54-85-92(62-75-52-55-94(69-23-5-4-6-24-69)115-103(75)108(85)114-93)83-36-20-25-68-47-50-73(60-90(68)83)77-34-21-38-89-102-87-33-12-14-42-100(87)119-110(102)105(117-107(77)89)70-48-45-67(46-49-70)71-26-19-27-72(59-71)76-63-97(95-39-15-17-57-111-95)113-98(64-76)96-40-16-18-58-112-96/h3-64H,2H2,1H3/b44-43-,66-3+.
What are the key properties of 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline?
6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1550.93 g/mol, XLogP of 30.09, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-[8-[9-phenyl-2-[(3Z,5E)-5-(4-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinolin-6-yl)hepta-1,3,5-trien-2-yl]-1,10-phenanthrolin-5-yl]naphthalen-2-yl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).