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

C100H66O4 — CID 163701429

IUPAC2-[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
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccc6c5oc5cc(-c7cccc8c7oc7ccc(-c9cc(-c%10ccc(-c%11cccc%12c%11oc%11ccccc%11%12)cc%10)c%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)ccc56)cc4)cc(-c4ccc5c(c4)oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C100H66O4/c1-99(2,3)66-46-62-34-41-75-82(57-28-24-55(25-29-57)68-16-11-19-79-72-15-8-10-23-88(72)102-96(68)79)53-84(77-43-36-64(48-66)92(62)94(75)77)59-38-45-89-86(50-59)81-21-13-18-70(98(81)103-89)60-32-40-74-80-20-12-17-69(97(80)104-91(74)51-60)56-26-30-58(31-27-56)83-54-85(61-33-39-73-71-14-7-9-22-87(71)101-90(73)52-61)78-44-37-65-49-67(100(4,5)6)47-63-35-42-76(83)95(78)93(63)65/h7-54H,1-6H3
InChIKeyKBILRGVKHQSTMB-UHFFFAOYSA-N
MW1331.62 g/mol
LogP29.34
Rot. Bonds7

About 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

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 (PubChem CID 163701429) has the molecular formula C100H66O4 and a molecular weight of 1331.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163701429
Molecular FormulaC100H66O4
Molecular Weight1331.62 g/mol
Exact Mass1330.50
IUPAC Name2-[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
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccc6c5oc5cc(-c7cccc8c7oc7ccc(-c9cc(-c%10ccc(-c%11cccc%12c%11oc%11ccccc%11%12)cc%10)c%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)ccc56)cc4)cc(-c4ccc5c(c4)oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C100H66O4/c1-99(2,3)66-46-62-34-41-75-82(57-28-24-55(25-29-57)68-16-11-19-79-72-15-8-10-23-88(72)102-96(68)79)53-84(77-43-36-64(48-66)92(62)94(75)77)59-38-45-89-86(50-59)81-21-13-18-70(98(81)103-89)60-32-40-74-80-20-12-17-69(97(80)104-91(74)51-60)56-26-30-58(31-27-56)83-54-85(61-33-39-73-71-14-7-9-22-87(71)101-90(73)52-61)78-44-37-65-49-67(100(4,5)6)47-63-35-42-76(83)95(78)93(63)65/h7-54H,1-6H3
InChIKeyKBILRGVKHQSTMB-UHFFFAOYSA-N
XLogP29.34
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.62
LogP ≤ 529.34
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-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 with MolForge

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Related Compounds

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
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
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
7-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-3-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-7-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 162121017
6-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 135208580
7,19-di(dibenzofuran-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 149458315
3-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)-1-methylquinolin-1-ium
CID 145470019
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccc6c5oc5cc(-c7cccc8c7oc7ccc(-c9cc(-c%10ccc(-c%11cccc%12c%11oc%11ccccc%11%12)cc%10)c%10ccc%11cc(C(C)(C)C)cc%12ccc9c%10c%11%12)cc78)ccc56)cc4)cc(-c4ccc5c(c4)oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 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?
The InChIKey is KBILRGVKHQSTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H66O4/c1-99(2,3)66-46-62-34-41-75-82(57-28-24-55(25-29-57)68-16-11-19-79-72-15-8-10-23-88(72)102-96(68)79)53-84(77-43-36-64(48-66)92(62)94(75)77)59-38-45-89-86(50-59)81-21-13-18-70(98(81)103-89)60-32-40-74-80-20-12-17-69(97(80)104-91(74)51-60)56-26-30-58(31-27-56)83-54-85(61-33-39-73-71-14-7-9-22-87(71)101-90(73)52-61)78-44-37-65-49-67(100(4,5)6)47-63-35-42-76(83)95(78)93(63)65/h7-54H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1331.62 g/mol, XLogP of 29.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163701429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).