CID 166018005

C55H42N2O — CID 166018005

IUPAC—
SMILESc1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1
InChIInChI=1S/C55H42N2O/c1-2-12-36(13-3-1)52-56-57-53(58-52)41-17-11-16-39(32-41)37-14-10-15-38(31-37)40-24-25-50-51(33-40)55(46-20-6-4-18-44(46)45-19-5-7-21-47(45)55)49-23-9-8-22-48(49)54(50)42-27-34-26-35(29-42)30-43(54)28-34/h1-25,31-35,42-43H,26-30H2
InChIKeyVWADURBKKUCFJD-UHFFFAOYSA-N
MW746.95 g/mol
LogP13.16
Rot. Bonds4

About CID 166018005

CID 166018005 (PubChem CID 166018005) has the molecular formula C55H42N2O and a molecular weight of 746.95 g/mol.

Molecular Properties

Compound NameCID 166018005
PubChem CID166018005
Molecular FormulaC55H42N2O
Molecular Weight746.95 g/mol
Exact Mass746.33
IUPAC Name—
SMILESc1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1
InChIInChI=1S/C55H42N2O/c1-2-12-36(13-3-1)52-56-57-53(58-52)41-17-11-16-39(32-41)37-14-10-15-38(31-37)40-24-25-50-51(33-40)55(46-20-6-4-18-44(46)45-19-5-7-21-47(45)55)49-23-9-8-22-48(49)54(50)42-27-34-26-35(29-42)30-43(54)28-34/h1-25,31-35,42-43H,26-30H2
InChIKeyVWADURBKKUCFJD-UHFFFAOYSA-N
XLogP13.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-(9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 166018200
2-phenyl-5-[3-[3-(10-phenylspiro[acridine-9,2'-adamantane]-3-yl)phenyl]phenyl]-1,3,4-oxadiazole
CID 166018027
CID 159077369
CID 159077369
CID 166017919
CID 166017919
2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166017794
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413747
2-phenyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,4-oxadiazole
CID 140947158
2-phenyl-5-[4-[4-[4-[4-[3-[4-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]phenyl]phenyl]quinoxalin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole;2-phenyl-5-[7'-[4-[3-[4-[7'-(5-phenyl-1,3,4-oxadiazol-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]quinoxalin-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole
CID 159048422
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
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663

Frequently Asked Questions

What is the IUPAC name of CID 166018005?
The IUPAC name of CID 166018005 (CID 166018005) is not available.
What is the SMILES notation for CID 166018005?
The canonical SMILES for CID 166018005 is c1ccc(-c2nnc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5C65C6CC7CC(C6)CC5C7)c4)c3)o2)cc1.
What is the InChIKey of CID 166018005?
The InChIKey is VWADURBKKUCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2O/c1-2-12-36(13-3-1)52-56-57-53(58-52)41-17-11-16-39(32-41)37-14-10-15-38(31-37)40-24-25-50-51(33-40)55(46-20-6-4-18-44(46)45-19-5-7-21-47(45)55)49-23-9-8-22-48(49)54(50)42-27-34-26-35(29-42)30-43(54)28-34/h1-25,31-35,42-43H,26-30H2.
What are the key properties of CID 166018005?
CID 166018005 has a molecular weight of 746.95 g/mol, XLogP of 13.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166018005 is sourced from PubChem (CID 166018005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).