CID 166901815

C64H66N2 — CID 166901815

IUPAC—
SMILESC1=CCC(c2ccc(C3=NC(c4ccccc4)NC(C4C=CC(C5C=CC(C6=CCCC7=C6c6cc8c(cc6C76CCCCC6)C6CC=CCC6C86CCCCC6)=CC5)=CC4)=C3)cc2)C=C1
InChIInChI=1S/C64H66N2/c1-5-16-43(17-6-1)44-26-32-48(33-27-44)59-42-60(66-62(65-59)50-18-7-2-8-19-50)49-34-28-46(29-35-49)45-24-30-47(31-25-45)51-21-15-23-56-61(51)54-41-57-53(40-58(54)64(56)38-13-4-14-39-64)52-20-9-10-22-55(52)63(57)36-11-3-12-37-63/h1-2,5-10,16,18-19,21,24,26-34,40-43,45,49,52,55,62,66H,3-4,11-15,17,20,22-23,25,35-39H2
InChIKeyISXMUNBHXFVWRY-UHFFFAOYSA-N
MW863.25 g/mol
LogP15.92
Rot. Bonds6

About CID 166901815

CID 166901815 (PubChem CID 166901815) has the molecular formula C64H66N2 and a molecular weight of 863.25 g/mol.

Molecular Properties

Compound NameCID 166901815
PubChem CID166901815
Molecular FormulaC64H66N2
Molecular Weight863.25 g/mol
Exact Mass862.52
IUPAC Name—
SMILESC1=CCC(c2ccc(C3=NC(c4ccccc4)NC(C4C=CC(C5C=CC(C6=CCCC7=C6c6cc8c(cc6C76CCCCC6)C6CC=CCC6C86CCCCC6)=CC5)=CC4)=C3)cc2)C=C1
InChIInChI=1S/C64H66N2/c1-5-16-43(17-6-1)44-26-32-48(33-27-44)59-42-60(66-62(65-59)50-18-7-2-8-19-50)49-34-28-46(29-35-49)45-24-30-47(31-25-45)51-21-15-23-56-61(51)54-41-57-53(40-58(54)64(56)38-13-4-14-39-64)52-20-9-10-22-55(52)63(57)36-11-3-12-37-63/h1-2,5-10,16,18-19,21,24,26-34,40-43,45,49,52,55,62,66H,3-4,11-15,17,20,22-23,25,35-39H2
InChIKeyISXMUNBHXFVWRY-UHFFFAOYSA-N
XLogP15.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.25
LogP ≤ 515.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(12,12-dimethylspiro[4a,12a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)cyclohexa-2,4-dien-1-yl]phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 166902373
2-[3-anthracen-9-yl-5-(1,2-dihydropyridin-6-yl)phenyl]-6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2-dihydropyrimidine
CID 118363119
CID 166902294
CID 166902294
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
CID 154947456
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-[(4R)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-3,6-diphenylcarbazole
CID 167072509
2-cyclohexa-1,5-dien-1-yl-N-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]aniline
CID 142480920
4-(8,9-dihydrodibenzofuran-3-yl)-6-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidine
CID 166902677
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-N-(1,2-dihydronaphthalen-1-yl)cyclohexa-1,3-diene-1,4-diamine
CID 70897486
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951
4-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-12,1'-cyclohexane]-1-yl)phenyl]-2-phenyl-6-(4-phenylcyclohexen-1-yl)-1,2-dihydropyrimidine
CID 166901855
2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 163523181
CID 166902972
CID 166902972

Frequently Asked Questions

What is the IUPAC name of CID 166901815?
The IUPAC name of CID 166901815 (CID 166901815) is not available.
What is the SMILES notation for CID 166901815?
The canonical SMILES for CID 166901815 is C1=CCC(c2ccc(C3=NC(c4ccccc4)NC(C4C=CC(C5C=CC(C6=CCCC7=C6c6cc8c(cc6C76CCCCC6)C6CC=CCC6C86CCCCC6)=CC5)=CC4)=C3)cc2)C=C1.
What is the InChIKey of CID 166901815?
The InChIKey is ISXMUNBHXFVWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66N2/c1-5-16-43(17-6-1)44-26-32-48(33-27-44)59-42-60(66-62(65-59)50-18-7-2-8-19-50)49-34-28-46(29-35-49)45-24-30-47(31-25-45)51-21-15-23-56-61(51)54-41-57-53(40-58(54)64(56)38-13-4-14-39-64)52-20-9-10-22-55(52)63(57)36-11-3-12-37-63/h1-2,5-10,16,18-19,21,24,26-34,40-43,45,49,52,55,62,66H,3-4,11-15,17,20,22-23,25,35-39H2.
What are the key properties of CID 166901815?
CID 166901815 has a molecular weight of 863.25 g/mol, XLogP of 15.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166901815 is sourced from PubChem (CID 166901815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).