7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline

C84H46N4OS — CID 129174822

IUPAC7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc4oc5ccc(-c6cc(-c7ccnc8c7ccc7ccc(-c9ccc%10c(c9)sc9cc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)ccc9%10)nc78)cc7c8ccccc8c8ccccc8c67)cc5c4c3)nc12
InChIInChI=1S/C84H46N4OS/c1-2-13-59-57(11-1)58-12-3-5-16-62(58)70-40-50(22-29-64(59)70)51-23-30-65-66-31-24-54(46-79(66)90-78(65)45-51)75-34-26-49-21-32-68-56(37-39-86-84(68)83(49)88-75)55-43-69(80-67-18-8-7-15-61(67)60-14-4-6-17-63(60)73(80)44-55)52-27-35-76-71(41-52)72-42-53(28-36-77(72)89-76)74-33-25-48-20-19-47-10-9-38-85-81(47)82(48)87-74/h1-46H
InChIKeyOUPAPIPBUBTGDE-UHFFFAOYSA-N
MW1159.39 g/mol
LogP23.40
Rot. Bonds5

About 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline

7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline (PubChem CID 129174822) has the molecular formula C84H46N4OS and a molecular weight of 1159.39 g/mol. Its IUPAC name is 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline
PubChem CID129174822
Molecular FormulaC84H46N4OS
Molecular Weight1159.39 g/mol
Exact Mass1158.34
IUPAC Name7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc4oc5ccc(-c6cc(-c7ccnc8c7ccc7ccc(-c9ccc%10c(c9)sc9cc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)ccc9%10)nc78)cc7c8ccccc8c8ccccc8c67)cc5c4c3)nc12
InChIInChI=1S/C84H46N4OS/c1-2-13-59-57(11-1)58-12-3-5-16-62(58)70-40-50(22-29-64(59)70)51-23-30-65-66-31-24-54(46-79(66)90-78(65)45-51)75-34-26-49-21-32-68-56(37-39-86-84(68)83(49)88-75)55-43-69(80-67-18-8-7-15-61(67)60-14-4-6-17-63(60)73(80)44-55)52-27-35-76-71(41-52)72-42-53(28-36-77(72)89-76)74-33-25-48-20-19-47-10-9-38-85-81(47)82(48)87-74/h1-46H
InChIKeyOUPAPIPBUBTGDE-UHFFFAOYSA-N
XLogP23.40
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.39
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline?
The IUPAC name of 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline (CID 129174822) is 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline.
What is the SMILES notation for 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline?
The canonical SMILES for 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc4oc5ccc(-c6cc(-c7ccnc8c7ccc7ccc(-c9ccc%10c(c9)sc9cc(-c%11ccc%12c%13ccccc%13c%13ccccc%13c%12c%11)ccc9%10)nc78)cc7c8ccccc8c8ccccc8c67)cc5c4c3)nc12.
What is the InChIKey of 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline?
The InChIKey is OUPAPIPBUBTGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H46N4OS/c1-2-13-59-57(11-1)58-12-3-5-16-62(58)70-40-50(22-29-64(59)70)51-23-30-65-66-31-24-54(46-79(66)90-78(65)45-51)75-34-26-49-21-32-68-56(37-39-86-84(68)83(49)88-75)55-43-69(80-67-18-8-7-15-61(67)60-14-4-6-17-63(60)73(80)44-55)52-27-35-76-71(41-52)72-42-53(28-36-77(72)89-76)74-33-25-48-20-19-47-10-9-38-85-81(47)82(48)87-74/h1-46H.
What are the key properties of 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline?
7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline has a molecular weight of 1159.39 g/mol, XLogP of 23.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-yl]triphenylen-2-yl]-2-(7-triphenylen-2-yldibenzothiophen-3-yl)-1,10-phenanthroline is sourced from PubChem (CID 129174822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).