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

C70H54N2O4 — CID 155258285

IUPAC16-[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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c7%11)c%108)C(O)N(c6c(C(C)C)cccc6C(C)C)C9=O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C70H54N2O4/c1-35(2)41-13-9-14-42(36(3)4)65(41)71-67(73)55-31-27-51-47-19-11-17-45-39(23-25-49(59(45)47)53-29-33-57(69(71)75)63(55)61(51)53)21-22-40-24-26-50-54-30-34-58-64-56(32-28-52(62(54)64)48-20-12-18-46(40)60(48)50)68(74)72(70(58)76)66-43(37(5)6)15-10-16-44(66)38(7)8/h9-20,23-38,67,73H,1-8H3
InChIKeyYOURKMZUJVTYRD-UHFFFAOYSA-N
MW987.21 g/mol
LogP17.13
Rot. Bonds6

About 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

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 (PubChem CID 155258285) has the molecular formula C70H54N2O4 and a molecular weight of 987.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-[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
PubChem CID155258285
Molecular FormulaC70H54N2O4
Molecular Weight987.21 g/mol
Exact Mass986.41
IUPAC Name16-[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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c7%11)c%108)C(O)N(c6c(C(C)C)cccc6C(C)C)C9=O)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C70H54N2O4/c1-35(2)41-13-9-14-42(36(3)4)65(41)71-67(73)55-31-27-51-47-19-11-17-45-39(23-25-49(59(45)47)53-29-33-57(69(71)75)63(55)61(51)53)21-22-40-24-26-50-54-30-34-58-64-56(32-28-52(62(54)64)48-20-12-18-46(40)60(48)50)68(74)72(70(58)76)66-43(37(5)6)15-10-16-44(66)38(7)8/h9-20,23-38,67,73H,1-8H3
InChIKeyYOURKMZUJVTYRD-UHFFFAOYSA-N
XLogP17.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.21
LogP ≤ 517.13
H-Bond Donors ≤ 51
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(C#Cc6ccc7c8ccc9c%10c(ccc(c%11cccc6c7%11)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-[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?
The InChIKey is YOURKMZUJVTYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54N2O4/c1-35(2)41-13-9-14-42(36(3)4)65(41)71-67(73)55-31-27-51-47-19-11-17-45-39(23-25-49(59(45)47)53-29-33-57(69(71)75)63(55)61(51)53)21-22-40-24-26-50-54-30-34-58-64-56(32-28-52(62(54)64)48-20-12-18-46(40)60(48)50)68(74)72(70(58)76)66-43(37(5)6)15-10-16-44(66)38(7)8/h9-20,23-38,67,73H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 987.21 g/mol, XLogP of 17.13, 6 rotatable bonds, 1 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-[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 is sourced from PubChem (CID 155258285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).