6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C54H26O4 — CID 59147750

About 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 59147750) has the molecular formula C54H26O4 and a molecular weight of 738.80 g/mol. Its IUPAC name is 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 59147750
• Molecular Formula: C54H26O4
• Molecular Weight: 738.80 g/mol
• Exact Mass: 738.18
• IUPAC Name: 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1cc2ccc3oc4cc(-c5c6ccccc6c(-c6cc7ccc8oc9cccc%10ccc%11oc(c6)c7c8-c%11c%109)c6ccccc56)cc5ccc6oc(c1)c2c3-c6c54
• InChI: InChI=1S/C54H26O4/c1-2-10-34-33(9-1)45(31-23-29-17-21-39-53-49(29)43(25-31)57-41-19-15-27-7-5-13-37(55-39)47(27)51(41)53)35-11-3-4-12-36(35)46(34)32-24-30-18-22-40-54-50(30)44(26-32)58-42-20-16-28-8-6-14-38(56-40)48(28)52(42)54/h1-26H
• InChIKey: BDEYMNJNXCDIQZ-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 52.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.80
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 59147750) is 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1cc2ccc3oc4cc(-c5c6ccccc6c(-c6cc7ccc8oc9cccc%10ccc%11oc(c6)c7c8-c%11c%109)c6ccccc56)cc5ccc6oc(c1)c2c3-c6c54.

What is the InChIKey of 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is BDEYMNJNXCDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26O4/c1-2-10-34-33(9-1)45(31-23-29-17-21-39-53-49(29)43(25-31)57-41-19-15-27-7-5-13-37(55-39)47(27)51(41)53)35-11-3-4-12-36(35)46(34)32-24-30-18-22-40-54-50(30)44(26-32)58-42-20-16-28-8-6-14-38(56-40)48(28)52(42)54/h1-26H.

What are the key properties of 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 738.80 g/mol, XLogP of 16.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 59147750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).