4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran

C52H32O2 — CID 88912607

IUPAC4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran
SMILESC1=Cc2oc3c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9cccc%10c9oc9ccccc9%10)cc8)c8ccc5c6c78)cc4)cccc3c2CC1
InChIInChI=1S/C52H32O2/c1-3-13-47-41(7-1)45-11-5-9-39(51(45)53-47)33-19-15-31(16-20-33)37-27-25-35-23-24-36-26-28-38(44-30-29-43(37)49(35)50(36)44)32-17-21-34(22-18-32)40-10-6-12-46-42-8-2-4-14-48(42)54-52(40)46/h1,3-7,9-30H,2,8H2
InChIKeyKLXYVYJJLQFSHQ-UHFFFAOYSA-N
MW688.83 g/mol
LogP14.86
Rot. Bonds4

About 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran

4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran (PubChem CID 88912607) has the molecular formula C52H32O2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran
PubChem CID88912607
Molecular FormulaC52H32O2
Molecular Weight688.83 g/mol
Exact Mass688.24
IUPAC Name4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran
SMILESC1=Cc2oc3c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9cccc%10c9oc9ccccc9%10)cc8)c8ccc5c6c78)cc4)cccc3c2CC1
InChIInChI=1S/C52H32O2/c1-3-13-47-41(7-1)45-11-5-9-39(51(45)53-47)33-19-15-31(16-20-33)37-27-25-35-23-24-36-26-28-38(44-30-29-43(37)49(35)50(36)44)32-17-21-34(22-18-32)40-10-6-12-46-42-8-2-4-14-48(42)54-52(40)46/h1,3-7,9-30H,2,8H2
InChIKeyKLXYVYJJLQFSHQ-UHFFFAOYSA-N
XLogP14.86
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(10-pyren-1-ylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 88564296
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
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
6-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 87631578
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
2-(4-dibenzofuran-4-ylphenyl)-3-[4-(3,4,8,9-tetrahydrodibenzofuran-1-yl)phenyl]quinoxaline
CID 159082193

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran (CID 88912607) is 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran is C1=Cc2oc3c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9cccc%10c9oc9ccccc9%10)cc8)c8ccc5c6c78)cc4)cccc3c2CC1.
What is the InChIKey of 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran?
The InChIKey is KLXYVYJJLQFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O2/c1-3-13-47-41(7-1)45-11-5-9-39(51(45)53-47)33-19-15-31(16-20-33)37-27-25-35-23-24-36-26-28-38(44-30-29-43(37)49(35)50(36)44)32-17-21-34(22-18-32)40-10-6-12-46-42-8-2-4-14-48(42)54-52(40)46/h1,3-7,9-30H,2,8H2.
What are the key properties of 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran?
4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran has a molecular weight of 688.83 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]pyren-1-yl]phenyl]dibenzofuran is sourced from PubChem (CID 88912607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).