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

C54H40N2O2 — CID 87694834

About 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

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 (PubChem CID 87694834) has the molecular formula C54H40N2O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87694834
• Molecular Formula: C54H40N2O2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.31
• IUPAC Name: 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
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc(c6ccc(c2c36)C1=O)c54
• InChI: InChI=1S/C54H40N2O2/c1-31(2)35-19-11-20-36(32(3)4)52(35)56-53(57)44-27-25-41-39-21-12-22-43-48(30-29-40(49(39)43)42-26-28-45(54(56)58)51(44)50(41)42)55(46-23-9-15-33-13-5-7-17-37(33)46)47-24-10-16-34-14-6-8-18-38(34)47/h5-32H,1-4H3
• InChIKey: DITGITMMUZVYGR-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	14.56
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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4cccc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc(c6ccc(c2c36)C1=O)c54.

What is the InChIKey of 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?

The InChIKey is DITGITMMUZVYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O2/c1-31(2)35-19-11-20-36(32(3)4)52(35)56-53(57)44-27-25-41-39-21-12-22-43-48(30-29-40(49(39)43)42-26-28-45(54(56)58)51(44)50(41)42)55(46-23-9-15-33-13-5-7-17-37(33)46)47-24-10-16-34-14-6-8-18-38(34)47/h5-32H,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 748.93 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).