2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol

C47H30O2 — CID 121279988

IUPAC2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol
SMILESCc1c(-c2ccccc2O)cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c2oc3ccccc3c12
InChIInChI=1S/C47H30O2/c1-28-39(33-18-10-12-24-42(33)48)27-41(47-44(28)38-23-11-13-25-43(38)49-47)46-36-21-8-6-19-34(36)45(35-20-7-9-22-37(35)46)40-26-29-14-2-3-15-30(29)31-16-4-5-17-32(31)40/h2-27,48H,1H3
InChIKeyLTHLLYLCSCDNGL-UHFFFAOYSA-N
MW626.76 g/mol
LogP13.21
Rot. Bonds3

About 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol

2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol (PubChem CID 121279988) has the molecular formula C47H30O2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol.

Molecular Properties

Compound Name2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol
PubChem CID121279988
Molecular FormulaC47H30O2
Molecular Weight626.76 g/mol
Exact Mass626.22
IUPAC Name2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol
SMILESCc1c(-c2ccccc2O)cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c2oc3ccccc3c12
InChIInChI=1S/C47H30O2/c1-28-39(33-18-10-12-24-42(33)48)27-41(47-44(28)38-23-11-13-25-43(38)49-47)46-36-21-8-6-19-34(36)45(35-20-7-9-22-37(35)46)40-26-29-14-2-3-15-30(29)31-16-4-5-17-32(31)40/h2-27,48H,1H3
InChIKeyLTHLLYLCSCDNGL-UHFFFAOYSA-N
XLogP13.21
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[1-methyl-4-(10-phenylanthracen-9-yl)dibenzofuran-2-yl]phenol
CID 121360558
11-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 176751671
2-indeno[1,2-c]chromen-6-ylphenol
CID 102205872
11-(10-dibenzofuran-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166897090
10-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325314
6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 88569932
5-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 134487627
17,17,34,34-tetramethyl-14,31-di(phenanthren-9-yl)-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134556891
4-methyl-2-(2-methyl-1-benzofuran-3-yl)phenol
CID 174914291
4-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-6-[3,5-bis[5-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-2,4-dihydroxyphenyl]-2,4,6-trimethylphenyl]benzene-1,3-diol
CID 122211768
6-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 86667299
6-[4-[2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 123620919

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol?
The IUPAC name of 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol (CID 121279988) is 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol.
What is the SMILES notation for 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol?
The canonical SMILES for 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol is Cc1c(-c2ccccc2O)cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)c2oc3ccccc3c12.
What is the InChIKey of 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol?
The InChIKey is LTHLLYLCSCDNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30O2/c1-28-39(33-18-10-12-24-42(33)48)27-41(47-44(28)38-23-11-13-25-43(38)49-47)46-36-21-8-6-19-34(36)45(35-20-7-9-22-37(35)46)40-26-29-14-2-3-15-30(29)31-16-4-5-17-32(31)40/h2-27,48H,1H3.
What are the key properties of 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol?
2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol has a molecular weight of 626.76 g/mol, XLogP of 13.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(10-phenanthren-9-ylanthracen-9-yl)dibenzofuran-2-yl]phenol is sourced from PubChem (CID 121279988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).