7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C52H42OS — CID 130226166

About 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 130226166) has the molecular formula C52H42OS and a molecular weight of 714.97 g/mol. Its IUPAC name is 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 130226166
• Molecular Formula: C52H42OS
• Molecular Weight: 714.97 g/mol
• Exact Mass: 714.30
• IUPAC Name: 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
• SMILES: C/C=C\C=C(C)\C(C)=C\C(=C\C=C(/C)c1c2ccccc2c(-c2ccc3oc4c5sc6ccccc6c5c5ccccc5c4c3c2)c2ccccc12)CC
• InChI: InChI=1S/C52H42OS/c1-6-8-17-32(3)34(5)30-35(7-2)27-26-33(4)47-37-18-9-11-20-39(37)48(40-21-12-10-19-38(40)47)36-28-29-45-44(31-36)49-41-22-13-14-23-42(41)50-43-24-15-16-25-46(43)54-52(50)51(49)53-45/h6,8-31H,7H2,1-5H3/b8-6-,32-17+,33-26+,34-30+,35-27+
• InChIKey: NHIUGEAJKPTUGT-SLTLZDJCSA-N
• XLogP: 16.29
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.97
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 130226166) is 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is C/C=C\C=C(C)\C(C)=C\C(=C\C=C(/C)c1c2ccccc2c(-c2ccc3oc4c5sc6ccccc6c5c5ccccc5c4c3c2)c2ccccc12)CC.

What is the InChIKey of 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

The InChIKey is NHIUGEAJKPTUGT-SLTLZDJCSA-N. The full InChI is InChI=1S/C52H42OS/c1-6-8-17-32(3)34(5)30-35(7-2)27-26-33(4)47-37-18-9-11-20-39(37)48(40-21-12-10-19-38(40)47)36-28-29-45-44(31-36)49-41-22-13-14-23-42(41)50-43-24-15-16-25-46(43)54-52(50)51(49)53-45/h6,8-31H,7H2,1-5H3/b8-6-,32-17+,33-26+,34-30+,35-27+.

What are the key properties of 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?

7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 714.97 g/mol, XLogP of 16.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 130226166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).