CID 145291950

C66H58 — CID 145291950

IUPAC—
SMILESC=C1/C=C\CC/C(C)=C(/C=C\CC)C12c1ccccc1C1(c3ccc(-c4ccc(/C(=C/CC5=CC=CC5)c5ccccc5)cc4)cc3-c3c1ccc(C1=C(C)CC=C1)c3C)c1ccccc12
InChIInChI=1S/C66H58/c1-6-7-28-57-45(3)20-11-12-22-46(4)65(57)59-29-15-17-31-61(59)66(62-32-18-16-30-60(62)65)58-41-38-52(43-56(58)64-47(5)54(40-42-63(64)66)53-27-19-21-44(53)2)49-34-36-51(37-35-49)55(50-25-9-8-10-26-50)39-33-48-23-13-14-24-48/h7-10,12-19,22-23,25-32,34-43H,4,6,11,20-21,24,33H2,1-3,5H3/b22-12-,28-7-,55-39+,57-45-
InChIKeyMHEURACQBXNSJX-RMPXXDSDSA-N
MW851.19 g/mol
LogP17.26
Rot. Bonds8

About CID 145291950

CID 145291950 (PubChem CID 145291950) has the molecular formula C66H58 and a molecular weight of 851.19 g/mol.

Molecular Properties

Compound NameCID 145291950
PubChem CID145291950
Molecular FormulaC66H58
Molecular Weight851.19 g/mol
Exact Mass850.45
IUPAC Name—
SMILESC=C1/C=C\CC/C(C)=C(/C=C\CC)C12c1ccccc1C1(c3ccc(-c4ccc(/C(=C/CC5=CC=CC5)c5ccccc5)cc4)cc3-c3c1ccc(C1=C(C)CC=C1)c3C)c1ccccc12
InChIInChI=1S/C66H58/c1-6-7-28-57-45(3)20-11-12-22-46(4)65(57)59-29-15-17-31-61(59)66(62-32-18-16-30-60(62)65)58-41-38-52(43-56(58)64-47(5)54(40-42-63(64)66)53-27-19-21-44(53)2)49-34-36-51(37-35-49)55(50-25-9-8-10-26-50)39-33-48-23-13-14-24-48/h7-10,12-19,22-23,25-32,34-43H,4,6,11,20-21,24,33H2,1-3,5H3/b22-12-,28-7-,55-39+,57-45-
InChIKeyMHEURACQBXNSJX-RMPXXDSDSA-N
XLogP17.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.19
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(Z)-but-1-enyl]-3-cyclohexa-1,3-dien-1-yl-2-ethenyl-3-phenyl-4,5-dihydroindene
CID 144639750
2-[9-[(2E,4Z)-hepta-2,4-dien-2-yl]-9-phenylfluoren-2-yl]cyclohexa-1,3-dien-1-amine
CID 135199373
9,9-dimethyl-2-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]fluorene
CID 145212388
1'-[(Z)-but-1-enyl]-2'-[4-(4-chlorophenyl)phenyl]spiro[1,2-dihydrofluorene-9,3'-4,5-dihydroindene]
CID 166825100
1-methyl-4-phenylbenzene;2-methyl-9,9'-spirobi[fluorene];6,9,9-trimethyl-1,2-dihydrofluorene
CID 178165621
10-phenyl-2-(10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 142356343
butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol
CID 142469832
1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine
CID 142480326
[9,9-dimethyl-6'-[4-(3-phenylcyclohexa-1,3-dien-1-yl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
CID 142480301
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
CID 142424749
CID 142424749
9-cyclohexa-1,3-dien-1-yl-9-phenyl-N-[(4-phenylphenyl)methyl]spiro[anthracene-10,9'-fluorene]-2'-amine;ethane;hydrazine;toluene
CID 142504501

Frequently Asked Questions

What is the IUPAC name of CID 145291950?
The IUPAC name of CID 145291950 (CID 145291950) is not available.
What is the SMILES notation for CID 145291950?
The canonical SMILES for CID 145291950 is C=C1/C=C\CC/C(C)=C(/C=C\CC)C12c1ccccc1C1(c3ccc(-c4ccc(/C(=C/CC5=CC=CC5)c5ccccc5)cc4)cc3-c3c1ccc(C1=C(C)CC=C1)c3C)c1ccccc12.
What is the InChIKey of CID 145291950?
The InChIKey is MHEURACQBXNSJX-RMPXXDSDSA-N. The full InChI is InChI=1S/C66H58/c1-6-7-28-57-45(3)20-11-12-22-46(4)65(57)59-29-15-17-31-61(59)66(62-32-18-16-30-60(62)65)58-41-38-52(43-56(58)64-47(5)54(40-42-63(64)66)53-27-19-21-44(53)2)49-34-36-51(37-35-49)55(50-25-9-8-10-26-50)39-33-48-23-13-14-24-48/h7-10,12-19,22-23,25-32,34-43H,4,6,11,20-21,24,33H2,1-3,5H3/b22-12-,28-7-,55-39+,57-45-.
What are the key properties of CID 145291950?
CID 145291950 has a molecular weight of 851.19 g/mol, XLogP of 17.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145291950 is sourced from PubChem (CID 145291950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).