1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol

C60H75ClN2O2 — CID 157311836

IUPAC1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol
SMILESCC(C)(C)c1ccc(CCCl)cc1.CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H37NO.C18H21NO.C12H17Cl/c1-29(2,3)25-16-14-24(15-17-25)18-21-31-22-19-28(20-23-31)30(32,26-10-6-4-7-11-26)27-12-8-5-9-13-27;20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-17,28,32H,18-23H2,1-3H3;1-10,17,19-20H,11-14H2;4-7H,8-9H2,1-3H3
InChIKeyBDCZFLGVSXGZHV-UHFFFAOYSA-N
MW891.72 g/mol
LogP12.86
Rot. Bonds11

About 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol

1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol (PubChem CID 157311836) has the molecular formula C60H75ClN2O2 and a molecular weight of 891.72 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol.

Molecular Properties

Compound Name1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol
PubChem CID157311836
Molecular FormulaC60H75ClN2O2
Molecular Weight891.72 g/mol
Exact Mass890.55
IUPAC Name1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol
SMILESCC(C)(C)c1ccc(CCCl)cc1.CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIInChI=1S/C30H37NO.C18H21NO.C12H17Cl/c1-29(2,3)25-16-14-24(15-17-25)18-21-31-22-19-28(20-23-31)30(32,26-10-6-4-7-11-26)27-12-8-5-9-13-27;20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-17,28,32H,18-23H2,1-3H3;1-10,17,19-20H,11-14H2;4-7H,8-9H2,1-3H3
InChIKeyBDCZFLGVSXGZHV-UHFFFAOYSA-N
XLogP12.86
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.72
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol?
The IUPAC name of 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol (CID 157311836) is 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol.
What is the SMILES notation for 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol?
The canonical SMILES for 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol is CC(C)(C)c1ccc(CCCl)cc1.CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.
What is the InChIKey of 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol?
The InChIKey is BDCZFLGVSXGZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO.C18H21NO.C12H17Cl/c1-29(2,3)25-16-14-24(15-17-25)18-21-31-22-19-28(20-23-31)30(32,26-10-6-4-7-11-26)27-12-8-5-9-13-27;20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-17,28,32H,18-23H2,1-3H3;1-10,17,19-20H,11-14H2;4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol?
1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol has a molecular weight of 891.72 g/mol, XLogP of 12.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol is sourced from PubChem (CID 157311836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).