2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine

C112H94BClN2O2 — CID 165008122

IUPAC2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)c3)c2)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3.c1cc(-c2cccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)c2)cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C53H41N.C37H32BNO2.C22H21Cl/c1-3-16-47-45(14-1)51(35-21-23-54-24-22-35)46-15-2-4-17-48(46)52(47)40-12-8-11-38(31-40)36-9-7-10-37(30-36)39-19-20-44-43-13-5-6-18-49(43)53(50(44)32-39)41-26-33-25-34(28-41)29-42(53)27-33;1-36(2)37(3,4)41-38(40-36)29-14-10-12-27(24-29)26-11-9-13-28(23-26)35-32-17-7-5-15-30(32)34(25-19-21-39-22-20-25)31-16-6-8-18-33(31)35;23-17-5-6-19-18-3-1-2-4-20(18)22(21(19)12-17)15-8-13-7-14(10-15)11-16(22)9-13/h1-24,30-34,41-42H,25-29H2;5-24H,1-4H3;1-6,12-16H,7-11H2
InChIKeyJGXJBDVXSHLYEC-UHFFFAOYSA-N
MW1546.26 g/mol
LogP28.53
Rot. Bonds8

About 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine

2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine (PubChem CID 165008122) has the molecular formula C112H94BClN2O2 and a molecular weight of 1546.26 g/mol. Its IUPAC name is 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine.

Molecular Properties

Compound Name2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
PubChem CID165008122
Molecular FormulaC112H94BClN2O2
Molecular Weight1546.26 g/mol
Exact Mass1544.71
IUPAC Name2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)c3)c2)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3.c1cc(-c2cccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)c2)cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C53H41N.C37H32BNO2.C22H21Cl/c1-3-16-47-45(14-1)51(35-21-23-54-24-22-35)46-15-2-4-17-48(46)52(47)40-12-8-11-38(31-40)36-9-7-10-37(30-36)39-19-20-44-43-13-5-6-18-49(43)53(50(44)32-39)41-26-33-25-34(28-41)29-42(53)27-33;1-36(2)37(3,4)41-38(40-36)29-14-10-12-27(24-29)26-11-9-13-28(23-26)35-32-17-7-5-15-30(32)34(25-19-21-39-22-20-25)31-16-6-8-18-33(31)35;23-17-5-6-19-18-3-1-2-4-20(18)22(21(19)12-17)15-8-13-7-14(10-15)11-16(22)9-13/h1-24,30-34,41-42H,25-29H2;5-24H,1-4H3;1-6,12-16H,7-11H2
InChIKeyJGXJBDVXSHLYEC-UHFFFAOYSA-N
XLogP28.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001546.26
LogP ≤ 528.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine with MolForge

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Related Compounds

4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
CID 164819294
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 159480942
2'-chlorospiro[adamantane-2,9'-fluorene];2,9-di(spiro[adamantane-2,9'-fluorene]-2'-yl)carbazole;methane;9-spiro[adamantane-2,9'-fluorene]-2'-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 165075254
trimethyl-[4-[3-[10-(6-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]silane
CID 164819102
3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
methane;2'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[adamantane-2,9'-fluorene];2'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[adamantane-2,9'-fluorene]
CID 164976528
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
2-(4-chloro-2,3-dimethylnaphthalen-1-yl)spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]
CID 155393697

Frequently Asked Questions

What is the IUPAC name of 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine?
The IUPAC name of 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine (CID 165008122) is 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine.
What is the SMILES notation for 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine?
The canonical SMILES for 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine is CC1(C)OB(c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccncc5)c5ccccc45)c3)c2)OC1(C)C.Clc1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3.c1cc(-c2cccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)c2)cc(-c2ccc3c(c2)C2(c4ccccc4-3)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine?
The InChIKey is JGXJBDVXSHLYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N.C37H32BNO2.C22H21Cl/c1-3-16-47-45(14-1)51(35-21-23-54-24-22-35)46-15-2-4-17-48(46)52(47)40-12-8-11-38(31-40)36-9-7-10-37(30-36)39-19-20-44-43-13-5-6-18-49(43)53(50(44)32-39)41-26-33-25-34(28-41)29-42(53)27-33;1-36(2)37(3,4)41-38(40-36)29-14-10-12-27(24-29)26-11-9-13-28(23-26)35-32-17-7-5-15-30(32)34(25-19-21-39-22-20-25)31-16-6-8-18-33(31)35;23-17-5-6-19-18-3-1-2-4-20(18)22(21(19)12-17)15-8-13-7-14(10-15)11-16(22)9-13/h1-24,30-34,41-42H,25-29H2;5-24H,1-4H3;1-6,12-16H,7-11H2.
What are the key properties of 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine?
2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine has a molecular weight of 1546.26 g/mol, XLogP of 28.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine is sourced from PubChem (CID 165008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).