2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran

C106H56O4 — CID 170104818

IUPAC2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESc1ccc2c(-c3cc(-c4cccc5c4oc4ccccc45)c4ccc5ccc(-c6cc(-c7cc8ccc9ccc(-c%10ccc%11oc%12ccc(-c%13ccc%14oc%15ccc(-c%16ccc%17ccc%18cccc%19ccc%16c%17c%18%19)cc%15c%14c%13)cc%12c%11c%10)c%10ccc(c7)c8c9%10)cc7c6oc6ccccc67)c6ccc3c4c56)cccc2c1
InChIInChI=1S/C106H56O4/c1-2-14-71-57(10-1)11-8-17-74(71)85-56-86(84-19-9-18-83-76-15-3-5-20-93(76)109-105(83)84)81-40-30-62-28-38-75(80-42-43-82(85)104(81)103(62)80)91-54-70(55-92-77-16-4-6-21-94(77)110-106(91)92)69-48-67-25-24-61-27-37-73(79-41-31-68(49-69)100(67)102(61)79)66-35-47-98-90(53-66)88-51-64(33-45-96(88)108-98)63-32-44-95-87(50-63)89-52-65(34-46-97(89)107-95)72-36-26-60-23-22-58-12-7-13-59-29-39-78(72)101(60)99(58)59/h1-56H
InChIKeyNUFKOXBQBGBNCS-UHFFFAOYSA-N
MW1393.61 g/mol
LogP30.80
Rot. Bonds7

About 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran

2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran (PubChem CID 170104818) has the molecular formula C106H56O4 and a molecular weight of 1393.61 g/mol. Its IUPAC name is 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran.

Molecular Properties

Compound Name2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
PubChem CID170104818
Molecular FormulaC106H56O4
Molecular Weight1393.61 g/mol
Exact Mass1392.42
IUPAC Name2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
SMILESc1ccc2c(-c3cc(-c4cccc5c4oc4ccccc45)c4ccc5ccc(-c6cc(-c7cc8ccc9ccc(-c%10ccc%11oc%12ccc(-c%13ccc%14oc%15ccc(-c%16ccc%17ccc%18cccc%19ccc%16c%17c%18%19)cc%15c%14c%13)cc%12c%11c%10)c%10ccc(c7)c8c9%10)cc7c6oc6ccccc67)c6ccc3c4c56)cccc2c1
InChIInChI=1S/C106H56O4/c1-2-14-71-57(10-1)11-8-17-74(71)85-56-86(84-19-9-18-83-76-15-3-5-20-93(76)109-105(83)84)81-40-30-62-28-38-75(80-42-43-82(85)104(81)103(62)80)91-54-70(55-92-77-16-4-6-21-94(77)110-106(91)92)69-48-67-25-24-61-27-37-73(79-41-31-68(49-69)100(67)102(61)79)66-35-47-98-90(53-66)88-51-64(33-45-96(88)108-98)63-32-44-95-87(50-63)89-52-65(34-46-97(89)107-95)72-36-26-60-23-22-58-12-7-13-59-29-39-78(72)101(60)99(58)59/h1-56H
InChIKeyNUFKOXBQBGBNCS-UHFFFAOYSA-N
XLogP30.80
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.61
LogP ≤ 530.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran with MolForge

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Related Compounds

2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940257
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
2-naphthalen-1-yl-4-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170940252
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
8-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 139341199
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
2-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[4-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)phenyl]dibenzofuran
CID 159336020

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The IUPAC name of 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran (CID 170104818) is 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran.
What is the SMILES notation for 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The canonical SMILES for 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran is c1ccc2c(-c3cc(-c4cccc5c4oc4ccccc45)c4ccc5ccc(-c6cc(-c7cc8ccc9ccc(-c%10ccc%11oc%12ccc(-c%13ccc%14oc%15ccc(-c%16ccc%17ccc%18cccc%19ccc%16c%17c%18%19)cc%15c%14c%13)cc%12c%11c%10)c%10ccc(c7)c8c9%10)cc7c6oc6ccccc67)c6ccc3c4c56)cccc2c1.
What is the InChIKey of 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
The InChIKey is NUFKOXBQBGBNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H56O4/c1-2-14-71-57(10-1)11-8-17-74(71)85-56-86(84-19-9-18-83-76-15-3-5-20-93(76)109-105(83)84)81-40-30-62-28-38-75(80-42-43-82(85)104(81)103(62)80)91-54-70(55-92-77-16-4-6-21-94(77)110-106(91)92)69-48-67-25-24-61-27-37-73(79-41-31-68(49-69)100(67)102(61)79)66-35-47-98-90(53-66)88-51-64(33-45-96(88)108-98)63-32-44-95-87(50-63)89-52-65(34-46-97(89)107-95)72-36-26-60-23-22-58-12-7-13-59-29-39-78(72)101(60)99(58)59/h1-56H.
What are the key properties of 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran?
2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran has a molecular weight of 1393.61 g/mol, XLogP of 30.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(6-dibenzofuran-4-yl-8-naphthalen-1-ylpyren-1-yl)dibenzofuran-2-yl]pyren-1-yl]-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran is sourced from PubChem (CID 170104818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).