4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran

C83H62O2 — CID 158595419

IUPAC4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran
SMILESCC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)cc1.Cc1cc(C)c(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)c(C)c1
InChIInChI=1S/C42H32O.C41H30O/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37;1-25-21-26(2)40(27(3)22-25)31-20-19-30-23-37(33-9-4-5-10-34(33)38(30)24-31)29-17-15-28(16-18-29)32-12-8-13-36-35-11-6-7-14-39(35)42-41(32)36/h4-26H,1-3H3;4-24H,1-3H3
InChIKeyHUYTWPGJRVICGQ-UHFFFAOYSA-N
MW1091.41 g/mol
LogP24.01
Rot. Bonds6

About 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran

4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran (PubChem CID 158595419) has the molecular formula C83H62O2 and a molecular weight of 1091.41 g/mol. Its IUPAC name is 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran
PubChem CID158595419
Molecular FormulaC83H62O2
Molecular Weight1091.41 g/mol
Exact Mass1090.47
IUPAC Name4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran
SMILESCC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)cc1.Cc1cc(C)c(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)c(C)c1
InChIInChI=1S/C42H32O.C41H30O/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37;1-25-21-26(2)40(27(3)22-25)31-20-19-30-23-37(33-9-4-5-10-34(33)38(30)24-31)29-17-15-28(16-18-29)32-12-8-13-36-35-11-6-7-14-39(35)42-41(32)36/h4-26H,1-3H3;4-24H,1-3H3
InChIKeyHUYTWPGJRVICGQ-UHFFFAOYSA-N
XLogP24.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.41
LogP ≤ 524.01
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

4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
CID 118520836
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
9-naphthalen-1-yl-10-[4-(6-phenylnaphthalen-2-yl)phenyl]anthracene;9-[6-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-10-phenylanthracene;4-(10-phenylanthracen-9-yl)dibenzofuran;4-[3-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]phenyl]dibenzofuran
CID 165012926
4-[4-(3-ethylphenanthren-9-yl)phenyl]dibenzofuran
CID 87688509
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzofuran
CID 87688527
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran
CID 158579416
4-[4-(2,10-dinaphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58323570
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
4-(10-dibenzofuran-4-yl-2-phenanthren-9-ylanthracen-9-yl)dibenzofuran;2-(10-dibenzofuran-2-yl-2-phenylanthracen-9-yl)dibenzofuran;9,10-dinaphthalen-2-yl-2-phenylanthracene;2-(2-phenyl-10-triphenylen-2-ylanthracen-9-yl)triphenylene
CID 158427881

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran (CID 158595419) is 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran is CC(C)(C)c1ccc(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)cc1.Cc1cc(C)c(-c2ccc3cc(-c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4c3c2)c(C)c1.
What is the InChIKey of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran?
The InChIKey is HUYTWPGJRVICGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O.C41H30O/c1-42(2,3)32-23-21-27(22-24-32)30-19-20-31-26-38(34-9-4-5-10-35(34)39(31)25-30)29-17-15-28(16-18-29)33-12-8-13-37-36-11-6-7-14-40(36)43-41(33)37;1-25-21-26(2)40(27(3)22-25)31-20-19-30-23-37(33-9-4-5-10-34(33)38(30)24-31)29-17-15-28(16-18-29)32-12-8-13-36-35-11-6-7-14-39(35)42-41(32)36/h4-26H,1-3H3;4-24H,1-3H3.
What are the key properties of 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran?
4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran has a molecular weight of 1091.41 g/mol, XLogP of 24.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-tert-butylphenyl)phenanthren-9-yl]phenyl]dibenzofuran;4-[4-[3-(2,4,6-trimethylphenyl)phenanthren-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 158595419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).