16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

C72H52N2O4 — CID 118426719

IUPAC16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#CC#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C72H52N2O4/c1-37(2)43-17-11-18-44(38(3)4)67(43)73-69(75)57-33-29-53-49-23-13-21-47-41(25-27-51(61(47)49)55-31-35-59(71(73)77)65(57)63(53)55)15-9-10-16-42-26-28-52-56-32-36-60-66-58(34-30-54(64(56)66)50-24-14-22-48(42)62(50)52)70(76)74(72(60)78)68-45(39(5)6)19-12-20-46(68)40(7)8/h11-14,17-40H,1-8H3
InChIKeyQOSLFWNGJCFBGH-UHFFFAOYSA-N
MW1009.22 g/mol
LogP17.29
Rot. Bonds6

About 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 118426719) has the molecular formula C72H52N2O4 and a molecular weight of 1009.22 g/mol. Its IUPAC name is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
PubChem CID118426719
Molecular FormulaC72H52N2O4
Molecular Weight1009.22 g/mol
Exact Mass1008.39
IUPAC Name16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#CC#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C72H52N2O4/c1-37(2)43-17-11-18-44(38(3)4)67(43)73-69(75)57-33-29-53-49-23-13-21-47-41(25-27-51(61(47)49)55-31-35-59(71(73)77)65(57)63(53)55)15-9-10-16-42-26-28-52-56-32-36-60-66-58(34-30-54(64(56)66)50-24-14-22-48(42)62(50)52)70(76)74(72(60)78)68-45(39(5)6)19-12-20-46(68)40(7)8/h11-14,17-40H,1-8H3
InChIKeyQOSLFWNGJCFBGH-UHFFFAOYSA-N
XLogP17.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.22
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Related Compounds

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
16-[2,6-di(propan-2-yl)phenyl]-5-[2-[16-[2,6-di(propan-2-yl)phenyl]-15-hydroxy-17-oxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]ethynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 155258285
16-(2-propan-2-ylphenyl)-5-prop-1-ynyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 144936114
2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione
CID 144936127
16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 135017342
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
7-cyclohexyl-18-[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 102404246
5-(dinaphthalen-1-ylamino)-16-[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 87694834
5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[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 139187783
16-[2,6-di(propan-2-yl)phenyl]-3,9,16-triazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 135017343
3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 151010533
16-[2,6-di(propan-2-yl)phenyl]-5-[3-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-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 102014992

Frequently Asked Questions

What is the IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 118426719) is 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#CC#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is QOSLFWNGJCFBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2O4/c1-37(2)43-17-11-18-44(38(3)4)67(43)73-69(75)57-33-29-53-49-23-13-21-47-41(25-27-51(61(47)49)55-31-35-59(71(73)77)65(57)63(53)55)15-9-10-16-42-26-28-52-56-32-36-60-66-58(34-30-54(64(56)66)50-24-14-22-48(42)62(50)52)70(76)74(72(60)78)68-45(39(5)6)19-12-20-46(68)40(7)8/h11-14,17-40H,1-8H3.
What are the key properties of 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 1009.22 g/mol, XLogP of 17.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2,6-di(propan-2-yl)phenyl]-5-[4-[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(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 118426719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).