2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine

C56H37NS — CID 154599946

IUPAC2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5c(c4)sc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc21
InChIInChI=1S/C56H37NS/c1-56(2)50-19-11-10-18-44(50)48-28-37(25-27-51(48)56)52-29-39(36-22-20-35(21-23-36)34-12-4-3-5-13-34)30-53(57-52)38-24-26-45-49-32-46-42-16-8-6-14-40(42)41-15-7-9-17-43(41)47(46)33-55(49)58-54(45)31-38/h3-33H,1-2H3
InChIKeyGKYSWOUCFUCNLR-UHFFFAOYSA-N
MW755.99 g/mol
LogP15.88
Rot. Bonds4

About 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine

2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine (PubChem CID 154599946) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine
PubChem CID154599946
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC Name2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5c(c4)sc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc21
InChIInChI=1S/C56H37NS/c1-56(2)50-19-11-10-18-44(50)48-28-37(25-27-51(48)56)52-29-39(36-22-20-35(21-23-36)34-12-4-3-5-13-34)30-53(57-52)38-24-26-45-49-32-46-42-16-8-6-14-40(42)41-15-7-9-17-43(41)47(46)33-55(49)58-54(45)31-38/h3-33H,1-2H3
InChIKeyGKYSWOUCFUCNLR-UHFFFAOYSA-N
XLogP15.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine with MolForge

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Related Compounds

4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
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-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 121450695
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
2-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine
CID 138599907
5-bis(9,9-dimethylfluoren-3-yl)phosphoryl-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 138742195
2-(2-dibenzothiophen-2-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyridine;2-[2-(9,9-dimethylfluoren-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenylpyridine;2-[2-(9,9-dimethylfluoren-3-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenylpyridine
CID 159436810
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-10-(9,9-dimethylfluoren-3-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340528
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine?
The IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine (CID 154599946) is 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine?
The canonical SMILES for 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine is CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5c(c4)sc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine?
The InChIKey is GKYSWOUCFUCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-56(2)50-19-11-10-18-44(50)48-28-37(25-27-51(48)56)52-29-39(36-22-20-35(21-23-36)34-12-4-3-5-13-34)30-53(57-52)38-24-26-45-49-32-46-42-16-8-6-14-40(42)41-15-7-9-17-43(41)47(46)33-55(49)58-54(45)31-38/h3-33H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine?
2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine has a molecular weight of 755.99 g/mol, XLogP of 15.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[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-dodecaen-20-yl)pyridine is sourced from PubChem (CID 154599946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).