CID 134946842

C66H50 — CID 134946842

IUPAC—
SMILESC1=CC2CCC1c1ccc(cc1)-c1cc3cc(c1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)-c1ccc2cc1)-c1ccc(cc1)-c1ccc(cc1)C1CC=C3CC1
InChIInChI=1S/C66H50/c1-2-44-4-3-43(1)49-13-25-55(26-14-49)61-37-63-41-64(38-61)58-31-19-52(20-32-58)46-7-11-48(12-8-46)54-23-35-60(36-24-54)66-40-62(56-27-15-50(44)16-28-56)39-65(42-66)59-33-21-53(22-34-59)47-9-5-45(6-10-47)51-17-29-57(63)30-18-51/h1-7,9-11,13-20,23-33,35-42,46,48,53H,8,12,21-22,34H2
InChIKeyTYTKASHKZXSRNA-UHFFFAOYSA-N
MW843.13 g/mol
LogP18.22
Rot. Bonds

About CID 134946842

CID 134946842 (PubChem CID 134946842) has the molecular formula C66H50 and a molecular weight of 843.13 g/mol.

Molecular Properties

Compound NameCID 134946842
PubChem CID134946842
Molecular FormulaC66H50
Molecular Weight843.13 g/mol
Exact Mass842.39
IUPAC Name—
SMILESC1=CC2CCC1c1ccc(cc1)-c1cc3cc(c1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)-c1ccc2cc1)-c1ccc(cc1)-c1ccc(cc1)C1CC=C3CC1
InChIInChI=1S/C66H50/c1-2-44-4-3-43(1)49-13-25-55(26-14-49)61-37-63-41-64(38-61)58-31-19-52(20-32-58)46-7-11-48(12-8-46)54-23-35-60(36-24-54)66-40-62(56-27-15-50(44)16-28-56)39-65(42-66)59-33-21-53(22-34-59)47-9-5-45(6-10-47)51-17-29-57(63)30-18-51/h1-7,9-11,13-20,23-33,35-42,46,48,53H,8,12,21-22,34H2
InChIKeyTYTKASHKZXSRNA-UHFFFAOYSA-N
XLogP18.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxyphenyl)cyclohexen-1-yl]-2-methylphenol
CID 22508069
3-[4-(4-hydroxyphenyl)cyclohexen-1-yl]phenol
CID 174738982
2-[4-[4-[4-(2-hydroxyethoxy)phenyl]cyclohex-3-en-1-yl]phenoxy]ethanol
CID 67512320
2,6-ditert-butyl-4-[4-(4-hydroxyphenyl)cyclohexen-1-yl]phenol
CID 139930956
2-fluoro-1-methyl-4-[4-[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]phenyl]benzene
CID 170287642
2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
CID 87427174
4-[4-(4-hydroxyphenyl)cyclohexen-1-yl]-2-methyl-6-phenylphenol
CID 141265705
2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
CID 87427707
pentafluoro-[4-[4-(4-propylphenyl)cyclohexen-1-yl]phenyl]-λ6-sulfane
CID 88523437
2-hexyl-4-[4-(4-hydroxyphenyl)cyclohexen-1-yl]phenol
CID 68964944
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
4-[4-(phosphinin-4-yl)cyclohepten-1-yl]phosphinine
CID 91119074

Frequently Asked Questions

What is the IUPAC name of CID 134946842?
The IUPAC name of CID 134946842 (CID 134946842) is not available.
What is the SMILES notation for CID 134946842?
The canonical SMILES for CID 134946842 is C1=CC2CCC1c1ccc(cc1)-c1cc3cc(c1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)-c1ccc2cc1)-c1ccc(cc1)-c1ccc(cc1)C1CC=C3CC1.
What is the InChIKey of CID 134946842?
The InChIKey is TYTKASHKZXSRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50/c1-2-44-4-3-43(1)49-13-25-55(26-14-49)61-37-63-41-64(38-61)58-31-19-52(20-32-58)46-7-11-48(12-8-46)54-23-35-60(36-24-54)66-40-62(56-27-15-50(44)16-28-56)39-65(42-66)59-33-21-53(22-34-59)47-9-5-45(6-10-47)51-17-29-57(63)30-18-51/h1-7,9-11,13-20,23-33,35-42,46,48,53H,8,12,21-22,34H2.
What are the key properties of CID 134946842?
CID 134946842 has a molecular weight of 843.13 g/mol, XLogP of 18.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134946842 is sourced from PubChem (CID 134946842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).