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

C63H45NO3 — CID 102014992

About 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

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 (PubChem CID 102014992) has the molecular formula C63H45NO3 and a molecular weight of 864.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102014992
• Molecular Formula: C63H45NO3
• Molecular Weight: 864.06 g/mol
• Exact Mass: 863.34
• IUPAC Name: 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
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(-c6cccc(C7=C(c8ccccc8)C(=O)C(c8ccccc8)=C7c7ccccc7)c6)ccc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C63H45NO3/c1-36(2)43-25-15-26-44(37(3)4)60(43)64-62(66)51-33-31-49-47-28-16-27-46-45(29-30-48(57(46)47)50-32-34-52(63(64)67)59(51)58(49)50)41-23-14-24-42(35-41)54-53(38-17-8-5-9-18-38)55(39-19-10-6-11-20-39)61(65)56(54)40-21-12-7-13-22-40/h5-37H,1-4H3
• InChIKey: HJHPVXPCBMZMDQ-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(-c6cccc(C7=C(c8ccccc8)C(=O)C(c8ccccc8)=C7c7ccccc7)c6)ccc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 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?

The InChIKey is HJHPVXPCBMZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45NO3/c1-36(2)43-25-15-26-44(37(3)4)60(43)64-62(66)51-33-31-49-47-28-16-27-46-45(29-30-48(57(46)47)50-32-34-52(63(64)67)59(51)58(49)50)41-23-14-24-42(35-41)54-53(38-17-8-5-9-18-38)55(39-19-10-6-11-20-39)61(65)56(54)40-21-12-7-13-22-40/h5-37H,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 864.06 g/mol, XLogP of 15.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102014992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).