6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C44H26O — CID 171046280

IUPAC6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
SMILESc1ccc(-c2c3cc(-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)ccc3cc3ccc4ccccc4c23)cc1
InChIInChI=1S/C44H26O/c1-2-10-28(11-3-1)42-38-24-29(18-19-32(38)23-33-20-17-27-9-4-7-14-35(27)43(33)42)30-21-22-40-39(25-30)37-16-8-15-36-34-13-6-5-12-31(34)26-41(45-40)44(36)37/h1-26H
InChIKeyOJENLYFCSPMRNV-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.56
Rot. Bonds2

About 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 171046280) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
PubChem CID171046280
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
SMILESc1ccc(-c2c3cc(-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)ccc3cc3ccc4ccccc4c23)cc1
InChIInChI=1S/C44H26O/c1-2-10-28(11-3-1)42-38-24-29(18-19-32(38)23-33-20-17-27-9-4-7-14-35(27)43(33)42)30-21-22-40-39(25-30)37-16-8-15-36-34-13-6-5-12-31(34)26-41(45-40)44(36)37/h1-26H
InChIKeyOJENLYFCSPMRNV-UHFFFAOYSA-N
XLogP12.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

6-(12-naphthalen-1-ylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171044974
6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 90065769
12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045092
6-benzo[a]anthracen-10-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171044766
6-benzo[a]anthracen-11-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171045579
6-[3-phenyl-5-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171045045
4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045026
4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171044997
6-(7-pyren-1-ylnaphthalen-1-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171045094
6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 90336884
4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171045350
4-(3-benzo[a]anthracen-12-yl-2,4,6-trideuterio-5-phenylphenyl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045104

Frequently Asked Questions

What is the IUPAC name of 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?
The IUPAC name of 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 171046280) is 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?
The canonical SMILES for 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is c1ccc(-c2c3cc(-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)ccc3cc3ccc4ccccc4c23)cc1.
What is the InChIKey of 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?
The InChIKey is OJENLYFCSPMRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-10-28(11-3-1)42-38-24-29(18-19-32(38)23-33-20-17-27-9-4-7-14-35(27)43(33)42)30-21-22-40-39(25-30)37-16-8-15-36-34-13-6-5-12-31(34)26-41(45-40)44(36)37/h1-26H.
What are the key properties of 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?
6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 570.69 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-phenylbenzo[a]anthracen-10-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 171046280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).