20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

C54H30O — CID 155008989

IUPAC20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESc1ccc2c(-c3ccc4ccc5c(-c6ccc7oc8c(ccc9c%10ccccc%10c%10ccccc%10c98)c7c6)ccc6ccc3c4c65)c3ccccc3cc2c1
InChIInChI=1S/C54H30O/c1-3-11-37-33(9-1)29-34-10-2-4-12-38(34)52(37)46-25-20-32-18-23-43-36(22-17-31-19-24-45(46)51(32)50(31)43)35-21-28-49-48(30-35)47-27-26-44-41-15-6-5-13-39(41)40-14-7-8-16-42(40)53(44)54(47)55-49/h1-30H
InChIKeyWROZBVADHOYZIC-UHFFFAOYSA-N
MW694.83 g/mol
LogP15.58
Rot. Bonds2

About 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene

20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (PubChem CID 155008989) has the molecular formula C54H30O and a molecular weight of 694.83 g/mol. Its IUPAC name is 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
PubChem CID155008989
Molecular FormulaC54H30O
Molecular Weight694.83 g/mol
Exact Mass694.23
IUPAC Name20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
SMILESc1ccc2c(-c3ccc4ccc5c(-c6ccc7oc8c(ccc9c%10ccccc%10c%10ccccc%10c98)c7c6)ccc6ccc3c4c65)c3ccccc3cc2c1
InChIInChI=1S/C54H30O/c1-3-11-37-33(9-1)29-34-10-2-4-12-38(34)52(37)46-25-20-32-18-23-43-36(22-17-31-19-24-45(46)51(32)50(31)43)35-21-28-49-48(30-35)47-27-26-44-41-15-6-5-13-39(41)40-14-7-8-16-42(40)53(44)54(47)55-49/h1-30H
InChIKeyWROZBVADHOYZIC-UHFFFAOYSA-N
XLogP15.58
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 515.58
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'}

Analyze 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene with MolForge

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Related Compounds

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5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426934
18-(4-anthracen-9-ylnaphthalen-1-yl)-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130213555
2-pyren-1-yl-6-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556403
5-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188759
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
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2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
8-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 138664837
6-phenyl-2-(7-phenylpyren-1-yl)dibenzofuran
CID 170150572
8-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170374689
3,5-di(pyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940257
5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190220

Frequently Asked Questions

What is the IUPAC name of 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The IUPAC name of 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene (CID 155008989) is 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene.
What is the SMILES notation for 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The canonical SMILES for 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is c1ccc2c(-c3ccc4ccc5c(-c6ccc7oc8c(ccc9c%10ccccc%10c%10ccccc%10c98)c7c6)ccc6ccc3c4c65)c3ccccc3cc2c1.
What is the InChIKey of 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
The InChIKey is WROZBVADHOYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O/c1-3-11-37-33(9-1)29-34-10-2-4-12-38(34)52(37)46-25-20-32-18-23-43-36(22-17-31-19-24-45(46)51(32)50(31)43)35-21-28-49-48(30-35)47-27-26-44-41-15-6-5-13-39(41)40-14-7-8-16-42(40)53(44)54(47)55-49/h1-30H.
What are the key properties of 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene?
20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene has a molecular weight of 694.83 g/mol, XLogP of 15.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(6-anthracen-9-ylpyren-1-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 155008989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).