7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene

C42H26NO+ — CID 145412862

IUPAC7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene
SMILESc1ccc2c(c1)[NH+]2c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C42H25NO/c1-2-10-30-26(9-1)20-24-38-42(30)35-23-19-28(25-39(35)44-38)41-33-13-5-3-11-31(33)40(32-12-4-6-14-34(32)41)27-17-21-29(22-18-27)43-36-15-7-8-16-37(36)43/h1-25H/p+1
InChIKeyFNBJWBBYPDTTGT-UHFFFAOYSA-O
MW560.68 g/mol
LogP10.87
Rot. Bonds3

About 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene

7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 145412862) has the molecular formula C42H26NO+ and a molecular weight of 560.68 g/mol. Its IUPAC name is 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID145412862
Molecular FormulaC42H26NO+
Molecular Weight560.68 g/mol
Exact Mass560.20
IUPAC Name7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene
SMILESc1ccc2c(c1)[NH+]2c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C42H25NO/c1-2-10-30-26(9-1)20-24-38-42(30)35-23-19-28(25-39(35)44-38)41-33-13-5-3-11-31(33)40(32-12-4-6-14-34(32)41)27-17-21-29(22-18-27)43-36-15-7-8-16-37(36)43/h1-25H/p+1
InChIKeyFNBJWBBYPDTTGT-UHFFFAOYSA-O
XLogP10.87
TPSA17.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 170653690
9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415553
9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
CID 122425921
9-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487809
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190197
9-(10-benzo[a]anthracen-4-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 135252309
6-(10-phenylanthracen-9-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 130212286
19-(10-naphthalen-2-ylanthracen-9-yl)-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472141
9-naphthalen-2-yl-10-(7-naphtho[2,1-b][1]benzofuran-9-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163785389
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
16-(10-naphtho[2,1-b][1]benzofuran-10-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 174289738
10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 154595990

Frequently Asked Questions

What is the IUPAC name of 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene (CID 145412862) is 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene is c1ccc2c(c1)[NH+]2c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3ccc5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is FNBJWBBYPDTTGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H25NO/c1-2-10-30-26(9-1)20-24-38-42(30)35-23-19-28(25-39(35)44-38)41-33-13-5-3-11-31(33)40(32-12-4-6-14-34(32)41)27-17-21-29(22-18-27)43-36-15-7-8-16-37(36)43/h1-25H/p+1.
What are the key properties of 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene?
7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 560.68 g/mol, XLogP of 10.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(10-naphtho[2,1-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]-7-azoniabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 145412862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).