7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C48H28O2 — CID 135252317

IUPAC7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESC1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6oc7c(ccc8c9ccccc9oc87)c6c5)c5ccccc45)c4c3c2C(=CC4)C1
InChIInChI=1S/C48H28O2/c1-3-13-34-32(11-1)44(30-20-25-42-40(26-30)39-24-23-38-31-10-5-6-15-41(31)49-47(38)48(39)50-42)33-12-2-4-14-35(33)46(34)37-22-19-29-17-16-27-8-7-9-28-18-21-36(37)45(29)43(27)28/h1-8,10-20,22-26H,9,21H2
InChIKeyVPKCPVHDJYAENF-UHFFFAOYSA-N
MW636.75 g/mol
LogP13.64
Rot. Bonds2

About 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 135252317) has the molecular formula C48H28O2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID135252317
Molecular FormulaC48H28O2
Molecular Weight636.75 g/mol
Exact Mass636.21
IUPAC Name7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESC1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6oc7c(ccc8c9ccccc9oc87)c6c5)c5ccccc45)c4c3c2C(=CC4)C1
InChIInChI=1S/C48H28O2/c1-3-13-34-32(11-1)44(30-20-25-42-40(26-30)39-24-23-38-31-10-5-6-15-41(31)49-47(38)48(39)50-42)33-12-2-4-14-35(33)46(34)37-22-19-29-17-16-27-8-7-9-28-18-21-36(37)45(29)43(27)28/h1-8,10-20,22-26H,9,21H2
InChIKeyVPKCPVHDJYAENF-UHFFFAOYSA-N
XLogP13.64
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

5-(8,10-dihydropyren-1-yl)-10-naphthalen-1-ylbenzo[g]quinoline
CID 59183905
7-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568993
9-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130185432
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568839
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568836
7-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568845
8-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 146651930
1-(10-dibenzofuran-2-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176744419
8-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 90433778
8-(10-benzo[g]phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170679872
4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264998

Frequently Asked Questions

What is the IUPAC name of 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 135252317) is 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is C1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6oc7c(ccc8c9ccccc9oc87)c6c5)c5ccccc45)c4c3c2C(=CC4)C1.
What is the InChIKey of 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is VPKCPVHDJYAENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O2/c1-3-13-34-32(11-1)44(30-20-25-42-40(26-30)39-24-23-38-31-10-5-6-15-41(31)49-47(38)48(39)50-42)33-12-2-4-14-35(33)46(34)37-22-19-29-17-16-27-8-7-9-28-18-21-36(37)45(29)43(27)28/h1-8,10-20,22-26H,9,21H2.
What are the key properties of 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 636.75 g/mol, XLogP of 13.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 135252317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).