3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 134487753

IUPAC3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILESC1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5cc7ccccc7cc56)c5ccccc45)c4c3c2C(=CC4)C1
InChIInChI=1S/C46H28O/c1-2-9-31-25-42-40(24-30(31)8-1)33-21-20-32(26-41(33)47-42)44-34-12-3-5-14-36(34)46(37-15-6-4-13-35(37)44)39-23-19-29-17-16-27-10-7-11-28-18-22-38(39)45(29)43(27)28/h1-10,12-21,23-26H,11,22H2
InChIKeyDUPVIMIUCJTHOA-UHFFFAOYSA-N
MW596.73 g/mol
LogP12.89
Rot. Bonds2

About 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 134487753) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID134487753
Molecular FormulaC46H28O
Molecular Weight596.73 g/mol
Exact Mass596.21
IUPAC Name3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILESC1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5cc7ccccc7cc56)c5ccccc45)c4c3c2C(=CC4)C1
InChIInChI=1S/C46H28O/c1-2-9-31-25-42-40(24-30(31)8-1)33-21-20-32(26-41(33)47-42)44-34-12-3-5-14-36(34)46(37-15-6-4-13-35(37)44)39-23-19-29-17-16-27-10-7-11-28-18-22-38(39)45(29)43(27)28/h1-10,12-21,23-26H,11,22H2
InChIKeyDUPVIMIUCJTHOA-UHFFFAOYSA-N
XLogP12.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155475515
5-(8,10-dihydropyren-1-yl)-10-naphthalen-1-ylbenzo[g]quinoline
CID 59183905
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphtho[2,3-b][1]benzofuran
CID 88569060
6-(10-naphthalen-2-ylanthracen-9-yl)-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212342
3-(10-dibenzofuran-3-ylanthracen-9-yl)-5-methyl-5,6-dihydrophenanthren-4-ol
CID 170092914
3-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 122426333
4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264880
2-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 90433498
3-(10-tetraphenylen-2-ylanthracen-9-yl)dibenzofuran
CID 138553319
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
3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran
CID 155475477

Frequently Asked Questions

What is the IUPAC name of 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 134487753) is 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is C1=Cc2ccc3ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5cc7ccccc7cc56)c5ccccc45)c4c3c2C(=CC4)C1.
What is the InChIKey of 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is DUPVIMIUCJTHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-9-31-25-42-40(24-30(31)8-1)33-21-20-32(26-41(33)47-42)44-34-12-3-5-14-36(34)46(37-15-6-4-13-35(37)44)39-23-19-29-17-16-27-10-7-11-28-18-22-38(39)45(29)43(27)28/h1-10,12-21,23-26H,11,22H2.
What are the key properties of 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 596.73 g/mol, XLogP of 12.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(8,10-dihydropyren-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 134487753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).