2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran

C64H46O2 — CID 58556362

IUPAC2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7cccc8c7oc7ccc(-c9ccc%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C64H46O2/c1-63(2,3)44-28-40-12-10-35-14-21-46(49-23-16-42(30-44)58(40)60(35)49)37-19-27-57-52(32-37)51-9-7-8-48(62(51)66-57)39-20-26-56-54(34-39)53-33-38(18-25-55(53)65-56)47-22-15-36-11-13-41-29-45(64(4,5)6)31-43-17-24-50(47)61(36)59(41)43/h7-34H,1-6H3
InChIKeyXHWGHIBBXAYQJW-UHFFFAOYSA-N
MW847.07 g/mol
LogP18.88
Rot. Bonds3

About 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran

2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran (PubChem CID 58556362) has the molecular formula C64H46O2 and a molecular weight of 847.07 g/mol. Its IUPAC name is 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran.

Molecular Properties

Compound Name2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
PubChem CID58556362
Molecular FormulaC64H46O2
Molecular Weight847.07 g/mol
Exact Mass846.35
IUPAC Name2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7cccc8c7oc7ccc(-c9ccc%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C64H46O2/c1-63(2,3)44-28-40-12-10-35-14-21-46(49-23-16-42(30-44)58(40)60(35)49)37-19-27-57-52(32-37)51-9-7-8-48(62(51)66-57)39-20-26-56-54(34-39)53-33-38(18-25-55(53)65-56)47-22-15-36-11-13-41-29-45(64(4,5)6)31-43-17-24-50(47)61(36)59(41)43/h7-34H,1-6H3
InChIKeyXHWGHIBBXAYQJW-UHFFFAOYSA-N
XLogP18.88
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran with MolForge

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Related Compounds

2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
2-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]-6-[6-[4-(7-tert-butyl-3-dibenzofuran-3-ylpyren-1-yl)phenyl]dibenzofuran-3-yl]dibenzofuran
CID 163701429
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
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
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
4-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]pyridine
CID 58273596
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran?
The IUPAC name of 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran (CID 58556362) is 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran.
What is the SMILES notation for 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran?
The canonical SMILES for 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran is CC(C)(C)c1cc2ccc3ccc(-c4ccc5oc6ccc(-c7cccc8c7oc7ccc(-c9ccc%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)cc6c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran?
The InChIKey is XHWGHIBBXAYQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46O2/c1-63(2,3)44-28-40-12-10-35-14-21-46(49-23-16-42(30-44)58(40)60(35)49)37-19-27-57-52(32-37)51-9-7-8-48(62(51)66-57)39-20-26-56-54(34-39)53-33-38(18-25-55(53)65-56)47-22-15-36-11-13-41-29-45(64(4,5)6)31-43-17-24-50(47)61(36)59(41)43/h7-34H,1-6H3.
What are the key properties of 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran?
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran has a molecular weight of 847.07 g/mol, XLogP of 18.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran is sourced from PubChem (CID 58556362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).