16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C48H47NO3 — CID 20812919

IUPAC16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C48H47NO3/c1-26(2)38-24-29(48(8,9)10)25-39(27(3)4)44(38)49-45(50)36-20-18-33-31-12-11-13-35-40(52-30-16-14-28(15-17-30)47(5,6)7)23-22-32(41(31)35)34-19-21-37(46(49)51)43(36)42(33)34/h11-27H,1-10H3
InChIKeyCHOVWUJWYZLHSO-UHFFFAOYSA-N
MW685.91 g/mol
LogP13.17
Rot. Bonds5

About 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 20812919) has the molecular formula C48H47NO3 and a molecular weight of 685.91 g/mol. Its IUPAC name is 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID20812919
Molecular FormulaC48H47NO3
Molecular Weight685.91 g/mol
Exact Mass685.36
IUPAC Name16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C48H47NO3/c1-26(2)38-24-29(48(8,9)10)25-39(27(3)4)44(38)49-45(50)36-20-18-33-31-12-11-13-35-40(52-30-16-14-28(15-17-30)47(5,6)7)23-22-32(41(31)35)34-19-21-37(46(49)51)43(36)42(33)34/h11-27H,1-10H3
InChIKeyCHOVWUJWYZLHSO-UHFFFAOYSA-N
XLogP13.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Related Compounds

5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 11366708
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[4-[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 59847159
23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone
CID 166593009
7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 101417616
zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 22835313
6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 175101844
19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione
CID 174355412
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 172537005
30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaene-12,25,27-trione
CID 101123758
dihexyl 3,12-bis(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
CID 132918161
11,14-dichloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101491453

Frequently Asked Questions

What is the IUPAC name of 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 20812919) is 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is CHOVWUJWYZLHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NO3/c1-26(2)38-24-29(48(8,9)10)25-39(27(3)4)44(38)49-45(50)36-20-18-33-31-12-11-13-35-40(52-30-16-14-28(15-17-30)47(5,6)7)23-22-32(41(31)35)34-19-21-37(46(49)51)43(36)42(33)34/h11-27H,1-10H3.
What are the key properties of 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 685.91 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 20812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).