4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C50H30O — CID 171045229

IUPAC4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESc1ccc(-c2ccc3c4c(cccc24)-c2cc(-c4ccc5c(-c6c7ccccc7cc7c6ccc6ccccc67)cccc5c4)ccc2O3)cc1
InChIInChI=1S/C50H30O/c1-2-10-31(11-3-1)38-25-27-48-50-42(38)18-9-19-43(50)46-29-34(22-26-47(46)51-48)33-21-23-39-35(28-33)14-8-17-41(39)49-40-16-7-5-13-36(40)30-45-37-15-6-4-12-32(37)20-24-44(45)49/h1-30H
InChIKeyYOXQRRPVCJRKGA-UHFFFAOYSA-N
MW646.79 g/mol
LogP14.23
Rot. Bonds3

About 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045229) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

Compound Name4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
PubChem CID171045229
Molecular FormulaC50H30O
Molecular Weight646.79 g/mol
Exact Mass646.23
IUPAC Name4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
SMILESc1ccc(-c2ccc3c4c(cccc24)-c2cc(-c4ccc5c(-c6c7ccccc7cc7c6ccc6ccccc67)cccc5c4)ccc2O3)cc1
InChIInChI=1S/C50H30O/c1-2-10-31(11-3-1)38-25-27-48-50-42(38)18-9-19-43(50)46-29-34(22-26-47(46)51-48)33-21-23-39-35(28-33)14-8-17-41(39)49-40-16-7-5-13-36(40)30-45-37-15-6-4-12-32(37)20-24-44(45)49/h1-30H
InChIKeyYOXQRRPVCJRKGA-UHFFFAOYSA-N
XLogP14.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 514.23
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

4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045127
4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171045123
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
15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171046123
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
12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046049
14-(10-naphthalen-1-ylanthracen-9-yl)-5-[4-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 166710546
2-naphthalen-2-yl-4-(6-phenylnaphthalen-2-yl)-6-(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)-1,3,5-triazine
CID 170183169
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
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
12-[4-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-(10-chrysen-6-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 167605056
12-phenyl-4-[3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171046288

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The IUPAC name of 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045229) is 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.
What is the SMILES notation for 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The canonical SMILES for 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is c1ccc(-c2ccc3c4c(cccc24)-c2cc(-c4ccc5c(-c6c7ccccc7cc7c6ccc6ccccc67)cccc5c4)ccc2O3)cc1.
What is the InChIKey of 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
The InChIKey is YOXQRRPVCJRKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-10-31(11-3-1)38-25-27-48-50-42(38)18-9-19-43(50)46-29-34(22-26-47(46)51-48)33-21-23-39-35(28-33)14-8-17-41(39)49-40-16-7-5-13-36(40)30-45-37-15-6-4-12-32(37)20-24-44(45)49/h1-30H.
What are the key properties of 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?
4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 646.79 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 171045229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).