2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine

C53H40BN — CID 153293405

IUPAC2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine
SMILESCC1(C)c2ccccc2B2c3ccccc3C(C)(C)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)c4)cc1c32
InChIInChI=1S/C53H40BN/c1-52(2)43-23-9-11-25-47(43)54-48-26-12-10-24-44(48)53(3,4)46-32-37(31-45(52)50(46)54)35-17-13-15-33(29-35)34-16-14-18-36(30-34)49-28-27-42-40-21-6-5-19-38(40)39-20-7-8-22-41(39)51(42)55-49/h5-32H,1-4H3
InChIKeyFSEHODPPPDIFAY-UHFFFAOYSA-N
MW701.72 g/mol
LogP11.34
Rot. Bonds3

About 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine

2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine (PubChem CID 153293405) has the molecular formula C53H40BN and a molecular weight of 701.72 g/mol. Its IUPAC name is 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine
PubChem CID153293405
Molecular FormulaC53H40BN
Molecular Weight701.72 g/mol
Exact Mass701.33
IUPAC Name2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine
SMILESCC1(C)c2ccccc2B2c3ccccc3C(C)(C)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)c4)cc1c32
InChIInChI=1S/C53H40BN/c1-52(2)43-23-9-11-25-47(43)54-48-26-12-10-24-44(48)53(3,4)46-32-37(31-45(52)50(46)54)35-17-13-15-33(29-35)34-16-14-18-36(30-34)49-28-27-42-40-21-6-5-19-38(40)39-20-7-8-22-41(39)51(42)55-49/h5-32H,1-4H3
InChIKeyFSEHODPPPDIFAY-UHFFFAOYSA-N
XLogP11.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 511.34
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_3', 'substructure': 'N/A'}

Analyze 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

8,8,14,14-tetramethyl-11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 142356831
2-[3-[6-(9,9-dimethylfluoren-1-yl)-9-phenylcarbazol-3-yl]phenyl]phenanthro[9,10-b]pyridine
CID 145327805
11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
CID 121368489
2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
CID 118260924
2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 121480557
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 66594001
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine
CID 161235712
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
CID 165384497
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908479
5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine
CID 164785738

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine?
The IUPAC name of 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine (CID 153293405) is 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine is CC1(C)c2ccccc2B2c3ccccc3C(C)(C)c3cc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)c4)cc1c32.
What is the InChIKey of 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine?
The InChIKey is FSEHODPPPDIFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BN/c1-52(2)43-23-9-11-25-47(43)54-48-26-12-10-24-44(48)53(3,4)46-32-37(31-45(52)50(46)54)35-17-13-15-33(29-35)34-16-14-18-36(30-34)49-28-27-42-40-21-6-5-19-38(40)39-20-7-8-22-41(39)51(42)55-49/h5-32H,1-4H3.
What are the key properties of 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine?
2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine has a molecular weight of 701.72 g/mol, XLogP of 11.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(8,8,14,14-tetramethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]phenanthro[9,10-b]pyridine is sourced from PubChem (CID 153293405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).