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

C48H28O — CID 171044974

IUPAC6-(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
SMILESc1ccc2c(-c3c4cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc4cc4ccc5ccccc5c34)cccc2c1
InChIInChI=1S/C48H28O/c1-4-13-36-29(9-1)12-7-16-40(36)48-42-26-31(20-21-34(42)25-35-22-19-30-10-2-6-15-38(30)46(35)48)32-23-24-44-43(27-32)41-18-8-17-39-37-14-5-3-11-33(37)28-45(49-44)47(39)41/h1-28H
InChIKeyBRFXOALCCPXBAU-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.71
Rot. Bonds2

About 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

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 (PubChem CID 171044974) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171044974
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name6-(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
SMILESc1ccc2c(-c3c4cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc4cc4ccc5ccccc5c34)cccc2c1
InChIInChI=1S/C48H28O/c1-4-13-36-29(9-1)12-7-16-40(36)48-42-26-31(20-21-34(42)25-35-22-19-30-10-2-6-15-38(30)46(35)48)32-23-24-44-43(27-32)41-18-8-17-39-37-14-5-3-11-33(37)28-45(49-44)47(39)41/h1-28H
InChIKeyBRFXOALCCPXBAU-UHFFFAOYSA-N
XLogP13.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.71
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-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
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
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-(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
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
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
14-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 171045518
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-[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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc4cc4ccc5ccccc5c34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is BRFXOALCCPXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-4-13-36-29(9-1)12-7-16-40(36)48-42-26-31(20-21-34(42)25-35-22-19-30-10-2-6-15-38(30)46(35)48)32-23-24-44-43(27-32)41-18-8-17-39-37-14-5-3-11-33(37)28-45(49-44)47(39)41/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 620.75 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171044974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).