2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol

C52H42N2O2S — CID 164772060

IUPAC2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5oc6cc7ccc8ccccc8c7cc6c5c4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C52H42N2O2S/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-46(47)57-50)34-23-40-39-29-38-33(20-19-31-15-10-11-16-36(31)38)26-45(39)56-49(40)41(24-34)44-25-32(21-22-53-44)30-13-8-7-9-14-30/h7-29,55H,1-6H3
InChIKeyUHWCDRJZUQDPIO-UHFFFAOYSA-N
MW758.99 g/mol
LogP14.87
Rot. Bonds4

About 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164772060) has the molecular formula C52H42N2O2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
PubChem CID164772060
Molecular FormulaC52H42N2O2S
Molecular Weight758.99 g/mol
Exact Mass758.30
IUPAC Name2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5oc6cc7ccc8ccccc8c7cc6c5c4)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C52H42N2O2S/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-46(47)57-50)34-23-40-39-29-38-33(20-19-31-15-10-11-16-36(31)38)26-45(39)56-49(40)41(24-34)44-25-32(21-22-53-44)30-13-8-7-9-14-30/h7-29,55H,1-6H3
InChIKeyUHWCDRJZUQDPIO-UHFFFAOYSA-N
XLogP14.87
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol with MolForge

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Related Compounds

2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772037
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol
CID 176823753
2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum
CID 164743352
4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742974
2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
CID 140906034
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[2-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 162783141
2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4-(1-phenylethyl)phenol;platinum
CID 164742075
2,4-ditert-butyl-6-[4-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]-1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]phenol
CID 140832364
8-[1-(4-tert-butyl-2-phenylphenyl)-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzimidazol-4-yl]-6-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-(2,2-dimethyl-1,3,2-diazasilol-4-yl)dibenzofuran-2-carbonitrile
CID 171745982
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[10-(4-phenyl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-8-yl]benzimidazol-2-yl]phenol;platinum
CID 164772033
2-[1-phenyl-4-[4-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol
CID 162783143
2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol (CID 164772060) is 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5oc6cc7ccc8ccccc8c7cc6c5c4)cccc3s2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is UHWCDRJZUQDPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2O2S/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-46(47)57-50)34-23-40-39-29-38-33(20-19-31-15-10-11-16-36(31)38)26-45(39)56-49(40)41(24-34)44-25-32(21-22-53-44)30-13-8-7-9-14-30/h7-29,55H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 758.99 g/mol, XLogP of 14.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164772060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).