4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C54H31BO3 — CID 154591011

IUPAC4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cc(-c2ccccc2-c2c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc24)ccc1O3
InChIInChI=1S/C54H31BO3/c1-2-13-33-31-51-43(28-32(33)12-1)42-29-35(25-26-46(42)56-51)52-38-16-5-7-18-40(38)53(41-19-8-6-17-39(41)52)37-15-4-3-14-36(37)34-24-27-48-45(30-34)55-44-20-9-10-21-47(44)57-49-22-11-23-50(58-48)54(49)55/h1-31H
InChIKeyKXJRDTPHDUEBSG-UHFFFAOYSA-N
MW738.65 g/mol
LogP12.77
Rot. Bonds3

About 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 154591011) has the molecular formula C54H31BO3 and a molecular weight of 738.65 g/mol. Its IUPAC name is 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID154591011
Molecular FormulaC54H31BO3
Molecular Weight738.65 g/mol
Exact Mass738.24
IUPAC Name4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cc(-c2ccccc2-c2c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc24)ccc1O3
InChIInChI=1S/C54H31BO3/c1-2-13-33-31-51-43(28-32(33)12-1)42-29-35(25-26-46(42)56-51)52-38-16-5-7-18-40(38)53(41-19-8-6-17-39(41)52)37-15-4-3-14-36(37)34-24-27-48-45(30-34)55-44-20-9-10-21-47(44)57-49-22-11-23-50(58-48)54(49)55/h1-31H
InChIKeyKXJRDTPHDUEBSG-UHFFFAOYSA-N
XLogP12.77
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.65
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

6-[2-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[2-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;6-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 158458812
4-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590975
4-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142513814
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 146652642
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755
5-(10-phenanthren-9-ylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[10-(2-phenylphenyl)anthracen-9-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 160628308
11-[2-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 154590860
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 146652604
2-[10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 90433498
11-[2-(9,10-diphenylanthracen-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 154590943
2-[2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]dibenzofuran
CID 174296945

Frequently Asked Questions

What is the IUPAC name of 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 154591011) is 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Oc1cccc3c1B2c1cc(-c2ccccc2-c2c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc24)ccc1O3.
What is the InChIKey of 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is KXJRDTPHDUEBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31BO3/c1-2-13-33-31-51-43(28-32(33)12-1)42-29-35(25-26-46(42)56-51)52-38-16-5-7-18-40(38)53(41-19-8-6-17-39(41)52)37-15-4-3-14-36(37)34-24-27-48-45(30-34)55-44-20-9-10-21-47(44)57-49-22-11-23-50(58-48)54(49)55/h1-31H.
What are the key properties of 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 738.65 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 154591011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).