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

C46H26O — CID 171045980

IUPAC16-[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
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C46H26O/c1-3-11-32-27(7-1)17-22-38(34-21-19-31-16-15-29-9-5-10-30-20-23-37(34)43(31)42(29)30)44(32)39-25-26-41-45-35(39)13-6-14-36(45)40-24-18-28-8-2-4-12-33(28)46(40)47-41/h1-26H/i5D,9D,10D,15D,16D,19D,20D,21D,23D
InChIKeyUDXFMLWQAJDSPZ-DDHKLUPLSA-N
MW603.77 g/mol
LogP13.15
Rot. Bonds2

About 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

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 (PubChem CID 171045980) has the molecular formula C46H26O and a molecular weight of 603.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-[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
PubChem CID171045980
Molecular FormulaC46H26O
Molecular Weight603.77 g/mol
Exact Mass603.25
IUPAC Name16-[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
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C46H26O/c1-3-11-32-27(7-1)17-22-38(34-21-19-31-16-15-29-9-5-10-30-20-23-37(34)43(31)42(29)30)44(32)39-25-26-41-45-35(39)13-6-14-36(45)40-24-18-28-8-2-4-12-33(28)46(40)47-41/h1-26H/i5D,9D,10D,15D,16D,19D,20D,21D,23D
InChIKeyUDXFMLWQAJDSPZ-DDHKLUPLSA-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 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 with MolForge

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Related Compounds

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
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-(7-naphthalen-1-ylbenzo[a]anthracen-12-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 171045137
16-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-8-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 171044868
7,10-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939739
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
2-[1-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)naphthalen-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 175690416
12-benzo[a]anthracen-12-yl-5-(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 171045901
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
14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaene
CID 171757612
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 162480206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5ccccc5c4-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 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?
The InChIKey is UDXFMLWQAJDSPZ-DDHKLUPLSA-N. The full InChI is InChI=1S/C46H26O/c1-3-11-32-27(7-1)17-22-38(34-21-19-31-16-15-29-9-5-10-30-20-23-37(34)43(31)42(29)30)44(32)39-25-26-41-45-35(39)13-6-14-36(45)40-24-18-28-8-2-4-12-33(28)46(40)47-41/h1-26H/i5D,9D,10D,15D,16D,19D,20D,21D,23D.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).