12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran

C57H38O3 — CID 67953569

IUPAC12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran

SMILESCC1(C)c2c(ccc3c2oc2ccc(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)cc23)C2C=CC(c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)=CC21

InChIInChI=1S/C57H38O3/c1-57(2)49-32-40(39-17-25-53-48(31-39)46-28-36(15-23-51(46)59-53)34-11-7-4-8-12-34)13-19-41(49)42-20-21-43-44-29-37(18-26-54(44)60-56(43)55(42)57)38-16-24-52-47(30-38)45-27-35(14-22-50(45)58-52)33-9-5-3-6-10-33/h3-32,41,49H,1-2H3

InChIKeyASCVYNUMGYBVQI-UHFFFAOYSA-N

MW770.93 g/mol

LogP16.03

Rot. Bonds4

About 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran

12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran (PubChem CID 67953569) has the molecular formula C57H38O3 and a molecular weight of 770.93 g/mol. Its IUPAC name is 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran.

Molecular Properties

Compound Name	12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran
PubChem CID	67953569
Molecular Formula	C57H38O3
Molecular Weight	770.93 g/mol
Exact Mass	770.28
IUPAC Name	12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran
SMILES	CC1(C)c2c(ccc3c2oc2ccc(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)cc23)C2C=CC(c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)=CC21
InChI	InChI=1S/C57H38O3/c1-57(2)49-32-40(39-17-25-53-48(31-39)46-28-36(15-23-51(46)59-53)34-11-7-4-8-12-34)13-19-41(49)42-20-21-43-44-29-37(18-26-54(44)60-56(43)55(42)57)38-16-24-52-47(30-38)45-27-35(14-22-50(45)58-52)33-9-5-3-6-10-33/h3-32,41,49H,1-2H3
InChIKey	ASCVYNUMGYBVQI-UHFFFAOYSA-N
XLogP	16.03
TPSA	39.42 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran?

The IUPAC name of 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran (CID 67953569) is 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran.

What is the SMILES notation for 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran?

The canonical SMILES for 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran is CC1(C)c2c(ccc3c2oc2ccc(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)cc23)C2C=CC(c3ccc4oc5ccc(-c6ccccc6)cc5c4c3)=CC21.

What is the InChIKey of 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran?

The InChIKey is ASCVYNUMGYBVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38O3/c1-57(2)49-32-40(39-17-25-53-48(31-39)46-28-36(15-23-51(46)59-53)34-11-7-4-8-12-34)13-19-41(49)42-20-21-43-44-29-37(18-26-54(44)60-56(43)55(42)57)38-16-24-52-47(30-38)45-27-35(14-22-50(45)58-52)33-9-5-3-6-10-33/h3-32,41,49H,1-2H3.

What are the key properties of 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran?

12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran has a molecular weight of 770.93 g/mol, XLogP of 16.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-2,8-bis(8-phenyldibenzofuran-2-yl)-4a,12a-dihydrofluoreno[1,2-b][1]benzofuran is sourced from PubChem (CID 67953569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).