6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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

C46H26O — CID 171044943

IUPAC6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C46H26O/c1-4-12-34-27(7-1)17-22-38(35-21-18-30-16-15-28-9-5-10-29-19-23-39(35)45(30)43(28)29)44(34)32-20-24-41-40(25-32)37-14-6-13-36-33-11-3-2-8-31(33)26-42(47-41)46(36)37/h1-26H/i5D,9D,10D,15D,16D,18D,19D,21D,23D
InChIKeyPKOCISSIQXUVBQ-LFKRBQHBSA-N
MW603.77 g/mol
LogP13.15
Rot. Bonds2

About 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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

6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 (PubChem CID 171044943) has the molecular formula C46H26O and a molecular weight of 603.77 g/mol. Its IUPAC name is 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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.

Molecular Properties

Compound Name6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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
PubChem CID171044943
Molecular FormulaC46H26O
Molecular Weight603.77 g/mol
Exact Mass603.25
IUPAC Name6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C46H26O/c1-4-12-34-27(7-1)17-22-38(35-21-18-30-16-15-28-9-5-10-29-19-23-39(35)45(30)43(28)29)44(34)32-20-24-41-40(25-32)37-14-6-13-36-33-11-3-2-8-31(33)26-42(47-41)46(36)37/h1-26H/i5D,9D,10D,15D,16D,18D,19D,21D,23D
InChIKeyPKOCISSIQXUVBQ-LFKRBQHBSA-N
XLogP13.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 with MolForge

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Related Compounds

4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045031
16-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-yl]-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 171045980
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-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
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2-naphthalen-1-yl-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]pyrene
CID 166019836
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-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-(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-(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
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene
CID 166019627
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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?
The IUPAC name of 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 171044943) is 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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.
What is the SMILES notation for 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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?
The canonical SMILES for 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c(c4)-c4cccc6c4c(cc4ccccc46)O5)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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?
The InChIKey is PKOCISSIQXUVBQ-LFKRBQHBSA-N. The full InChI is InChI=1S/C46H26O/c1-4-12-34-27(7-1)17-22-38(35-21-18-30-16-15-28-9-5-10-29-19-23-39(35)45(30)43(28)29)44(34)32-20-24-41-40(25-32)37-14-6-13-36-33-11-3-2-8-31(33)26-42(47-41)46(36)37/h1-26H/i5D,9D,10D,15D,16D,18D,19D,21D,23D.
What are the key properties of 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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?
6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 has a molecular weight of 603.77 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 is sourced from PubChem (CID 171044943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).