4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine

C58H41B2NSi — CID 164766591

IUPAC4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine
SMILESCC1(C)c2ccccc2B2c3ccccc3[Si]3(c4ccccc4B(c4ccc(-c5c6ccccc6c(-c6ccncc6)c6ccccc56)cc4)c4ccccc43)c3cccc1c32
InChIInChI=1S/C58H41B2NSi/c1-58(2)45-20-7-8-22-47(45)60-50-25-11-14-28-53(50)62(54-29-15-21-46(58)57(54)60)51-26-12-9-23-48(51)59(49-24-10-13-27-52(49)62)40-32-30-38(31-33-40)55-41-16-3-5-18-43(41)56(39-34-36-61-37-35-39)44-19-6-4-17-42(44)55/h3-37H,1-2H3
InChIKeyMXUBOLWSQVRGHG-UHFFFAOYSA-N
MW801.68 g/mol
LogP6.40
Rot. Bonds3

About 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine

4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine (PubChem CID 164766591) has the molecular formula C58H41B2NSi and a molecular weight of 801.68 g/mol. Its IUPAC name is 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine.

Molecular Properties

Compound Name4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine
PubChem CID164766591
Molecular FormulaC58H41B2NSi
Molecular Weight801.68 g/mol
Exact Mass801.32
IUPAC Name4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine
SMILESCC1(C)c2ccccc2B2c3ccccc3[Si]3(c4ccccc4B(c4ccc(-c5c6ccccc6c(-c6ccncc6)c6ccccc56)cc4)c4ccccc43)c3cccc1c32
InChIInChI=1S/C58H41B2NSi/c1-58(2)45-20-7-8-22-47(45)60-50-25-11-14-28-53(50)62(54-29-15-21-46(58)57(54)60)51-26-12-9-23-48(51)59(49-24-10-13-27-52(49)62)40-32-30-38(31-33-40)55-41-16-3-5-18-43(41)56(39-34-36-61-37-35-39)44-19-6-4-17-42(44)55/h3-37H,1-2H3
InChIKeyMXUBOLWSQVRGHG-UHFFFAOYSA-N
XLogP6.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.68
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine?
The IUPAC name of 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine (CID 164766591) is 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine.
What is the SMILES notation for 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine?
The canonical SMILES for 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine is CC1(C)c2ccccc2B2c3ccccc3[Si]3(c4ccccc4B(c4ccc(-c5c6ccccc6c(-c6ccncc6)c6ccccc56)cc4)c4ccccc43)c3cccc1c32.
What is the InChIKey of 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine?
The InChIKey is MXUBOLWSQVRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41B2NSi/c1-58(2)45-20-7-8-22-47(45)60-50-25-11-14-28-53(50)62(54-29-15-21-46(58)57(54)60)51-26-12-9-23-48(51)59(49-24-10-13-27-52(49)62)40-32-30-38(31-33-40)55-41-16-3-5-18-43(41)56(39-34-36-61-37-35-39)44-19-6-4-17-42(44)55/h3-37H,1-2H3.
What are the key properties of 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine?
4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine has a molecular weight of 801.68 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(14,14-dimethylspiro[8-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,5'-benzo[b][1,4]benzosilaborinine]-10'-yl)phenyl]anthracen-9-yl]pyridine is sourced from PubChem (CID 164766591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).