4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile

C64H47N3 — CID 168798490

IUPAC4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)-c2ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C64H47N3/c65-39-40-17-19-43(20-18-40)48-24-28-58-57(35-48)54-27-23-49(36-59(54)64(58)51-30-41-29-42(32-51)33-52(64)31-41)46-11-8-12-47(34-46)50-37-60(44-9-2-1-3-10-44)66-61(38-50)45-21-25-53(26-22-45)67-62-15-6-4-13-55(62)56-14-5-7-16-63(56)67/h1-28,34-38,41-42,51-52H,29-33H2
InChIKeyDIIOGCYXDQXMKQ-UHFFFAOYSA-N
MW858.10 g/mol
LogP16.11
Rot. Bonds6

About 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile

4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile (PubChem CID 168798490) has the molecular formula C64H47N3 and a molecular weight of 858.10 g/mol. Its IUPAC name is 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile.

Molecular Properties

Compound Name4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
PubChem CID168798490
Molecular FormulaC64H47N3
Molecular Weight858.10 g/mol
Exact Mass857.38
IUPAC Name4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)-c2ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C64H47N3/c65-39-40-17-19-43(20-18-40)48-24-28-58-57(35-48)54-27-23-49(36-59(54)64(58)51-30-41-29-42(32-51)33-52(64)31-41)46-11-8-12-47(34-46)50-37-60(44-9-2-1-3-10-44)66-61(38-50)45-21-25-53(26-22-45)67-62-15-6-4-13-55(62)56-14-5-7-16-63(56)67/h1-28,34-38,41-42,51-52H,29-33H2
InChIKeyDIIOGCYXDQXMKQ-UHFFFAOYSA-N
XLogP16.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.10
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[7'-(2,6-diphenyl-4-pyridinyl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798658
4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798695
4-[7'-[4-(2-naphthalen-1-yl-6-phenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
CID 168798705
9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-carbonitrile
CID 168798424
9-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]phenyl]carbazole;2-[3-(9,9-diphenylfluoren-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 165077364
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262
3'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)carbazole
CID 164972681

Frequently Asked Questions

What is the IUPAC name of 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The IUPAC name of 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile (CID 168798490) is 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile.
What is the SMILES notation for 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The canonical SMILES for 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)-c2ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
The InChIKey is DIIOGCYXDQXMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N3/c65-39-40-17-19-43(20-18-40)48-24-28-58-57(35-48)54-27-23-49(36-59(54)64(58)51-30-41-29-42(32-51)33-52(64)31-41)46-11-8-12-47(34-46)50-37-60(44-9-2-1-3-10-44)66-61(38-50)45-21-25-53(26-22-45)67-62-15-6-4-13-55(62)56-14-5-7-16-63(56)67/h1-28,34-38,41-42,51-52H,29-33H2.
What are the key properties of 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile?
4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile has a molecular weight of 858.10 g/mol, XLogP of 16.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7'-[3-[2-(4-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile is sourced from PubChem (CID 168798490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).