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

C50H31BO2 — CID 154590943

IUPAC11-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc23)cc1
InChIInChI=1S/C50H31BO2/c1-3-15-32(16-4-1)48-38-21-9-10-22-39(38)49(33-17-5-2-6-18-33)41-29-34(27-28-40(41)48)36-19-7-8-20-37(36)35-30-46-50-47(31-35)53-45-26-14-12-24-43(45)51(50)42-23-11-13-25-44(42)52-46/h1-31H
InChIKeyHFELDWUDPPKNEP-UHFFFAOYSA-N
MW674.61 g/mol
LogP11.39
Rot. Bonds4

About 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

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 (PubChem CID 154590943) has the molecular formula C50H31BO2 and a molecular weight of 674.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID154590943
Molecular FormulaC50H31BO2
Molecular Weight674.61 g/mol
Exact Mass674.24
IUPAC Name11-[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
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc23)cc1
InChIInChI=1S/C50H31BO2/c1-3-15-32(16-4-1)48-38-21-9-10-22-39(38)49(33-17-5-2-6-18-33)41-29-34(27-28-40(41)48)36-19-7-8-20-37(36)35-30-46-50-47(31-35)53-45-26-14-12-24-43(45)51(50)42-23-11-13-25-44(42)52-46/h1-31H
InChIKeyHFELDWUDPPKNEP-UHFFFAOYSA-N
XLogP11.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccccc4-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)ccc23)cc1.
What is the InChIKey of 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?
The InChIKey is HFELDWUDPPKNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31BO2/c1-3-15-32(16-4-1)48-38-21-9-10-22-39(38)49(33-17-5-2-6-18-33)41-29-34(27-28-40(41)48)36-19-7-8-20-37(36)35-30-46-50-47(31-35)53-45-26-14-12-24-43(45)51(50)42-23-11-13-25-44(42)52-46/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 674.61 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).