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

C54H32O — CID 122426934

IUPAC5-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)c5ccccc5c5c7ccccc7oc65)c5ccccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C54H32O/c1-2-16-35-33(14-1)15-13-26-40(35)51-42-21-7-9-23-44(42)52(45-24-10-8-22-43(45)51)46-31-30-36(37-17-3-4-18-38(37)46)34-28-29-47-49(32-34)39-19-5-6-20-41(39)53-48-25-11-12-27-50(48)55-54(47)53/h1-32H
InChIKeyKRFRZAKAPRASQW-UHFFFAOYSA-N
MW696.85 g/mol
LogP15.51
Rot. Bonds3

About 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

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 (PubChem CID 122426934) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID122426934
Molecular FormulaC54H32O
Molecular Weight696.85 g/mol
Exact Mass696.25
IUPAC Name5-[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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)c5ccccc5c5c7ccccc7oc65)c5ccccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C54H32O/c1-2-16-35-33(14-1)15-13-26-40(35)51-42-21-7-9-23-44(42)52(45-24-10-8-22-43(45)51)46-31-30-36(37-17-3-4-18-38(37)46)34-28-29-47-49(32-34)39-19-5-6-20-41(39)53-48-25-11-12-27-50(48)55-54(47)53/h1-32H
InChIKeyKRFRZAKAPRASQW-UHFFFAOYSA-N
XLogP15.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 515.51
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

5,18-dinaphthalen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933534
10-(8-naphthalen-1-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 164741566
16-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415767
20-[12-(3-naphthalen-1-ylphenyl)benzo[10]annulen-5-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 130212360
11-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213598
17-(10-naphthalen-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415718
4-(3-naphthalen-1-yl-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 58323221
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
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
5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene;22-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 158132929
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130213201
2-[5-[4,5-bis(naphtho[2,1-b][1]benzofuran-8-yl)anthracen-9-yl]naphthalen-1-yl]-6-(10-naphthalen-1-yl-8-naphtho[2,1-b][1]benzofuran-6-ylanthracen-1-yl)naphtho[2,1-b][1]benzofuran
CID 155335063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)c5ccccc5c5c7ccccc7oc65)c5ccccc45)c4ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is KRFRZAKAPRASQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-2-16-35-33(14-1)15-13-26-40(35)51-42-21-7-9-23-44(42)52(45-24-10-8-22-43(45)51)46-31-30-36(37-17-3-4-18-38(37)46)34-28-29-47-49(32-34)39-19-5-6-20-41(39)53-48-25-11-12-27-50(48)55-54(47)53/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 696.85 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122426934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).