2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C47H52N4O — CID 170935126

IUPAC2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3cc1N2c1cc(C2=NC(C)(C)CO2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H52N4O/c1-28-13-15-38-34(19-28)35-25-37-41(26-40(35)51(38)42-24-31(17-18-48-42)44(3,4)5)50(39-16-14-29(2)20-36(39)47(37,11)12)33-22-30(21-32(23-33)45(6,7)8)43-49-46(9,10)27-52-43/h13-26H,27H2,1-12H3
InChIKeyQSDJEGBWBQVDSB-UHFFFAOYSA-N
MW688.96 g/mol
LogP12.06
Rot. Bonds3

About 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 170935126) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID170935126
Molecular FormulaC47H52N4O
Molecular Weight688.96 g/mol
Exact Mass688.41
IUPAC Name2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3cc1N2c1cc(C2=NC(C)(C)CO2)cc(C(C)(C)C)c1
InChIInChI=1S/C47H52N4O/c1-28-13-15-38-34(19-28)35-25-37-41(26-40(35)51(38)42-24-31(17-18-48-42)44(3,4)5)50(39-16-14-29(2)20-36(39)47(37,11)12)33-22-30(21-32(23-33)45(6,7)8)43-49-46(9,10)27-52-43/h13-26H,27H2,1-12H3
InChIKeyQSDJEGBWBQVDSB-UHFFFAOYSA-N
XLogP12.06
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Related Compounds

(4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole
CID 170934354
(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole
CID 170933467
10-(4-tert-butyl-2-pyridinyl)-14-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 126653688
14-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,4,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-(2,6-dimethylphenyl)phenyl]-10-(4-tert-butyl-2-pyridinyl)-6,21,21-trimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 170933442
14-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-21,21-dimethyl-10-pyridin-2-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21,21-dimethyl-10-pyridin-2-yl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 158958133
CID 170935038
CID 170935038
(4R)-4-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935450
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934589
(3aR,8bS)-8b-tert-butyl-2-[3-[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethylacridin-3-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4,4-dideuterio-3a,6,7-trimethylindeno[2,1-d][1,3]oxazole
CID 170932639
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
2-[9-[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606627
(3aS,9bR)-2-[5-[[9-(4-tert-butyl-2-pyridinyl)-6-methyl-1H-carbazol-1-id-2-yl]oxy]-2,4-dimethylbenzene-6-id-1-yl]-5,5,7,9b-tetramethyl-3a,4-dihydrobenzo[e][1,3]benzoxazole;platinum(2+)
CID 170935753

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 170935126) is 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is Cc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3cc1N2c1cc(C2=NC(C)(C)CO2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is QSDJEGBWBQVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-28-13-15-38-34(19-28)35-25-37-41(26-40(35)51(38)42-24-31(17-18-48-42)44(3,4)5)50(39-16-14-29(2)20-36(39)47(37,11)12)33-22-30(21-32(23-33)45(6,7)8)43-49-46(9,10)27-52-43/h13-26H,27H2,1-12H3.
What are the key properties of 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 688.96 g/mol, XLogP of 12.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 170935126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).