20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C60H42S — CID 130190011

About 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130190011) has the molecular formula C60H42S and a molecular weight of 795.06 g/mol. Its IUPAC name is 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
• PubChem CID: 130190011
• Molecular Formula: C60H42S
• Molecular Weight: 795.06 g/mol
• Exact Mass: 794.30
• IUPAC Name: 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
• SMILES: CC1(C)c2ccc(-c3cccc4c3C(C)(C)c3cc5c(cc3-4)sc3ccc4ccccc4c35)cc2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc21
• InChI: InChI=1S/C60H42S/c1-59(2)50-29-26-37(40-23-14-24-46-48-34-54-49(33-52(48)60(3,4)58(40)46)57-39-18-9-8-15-35(39)27-30-53(57)61-54)31-47(50)41-28-25-38(32-51(41)59)56-44-21-12-10-19-42(44)55(36-16-6-5-7-17-36)43-20-11-13-22-45(43)56/h5-34H,1-4H3
• InChIKey: NUCVBGORYGHEQL-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.06
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The IUPAC name of 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130190011) is 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The canonical SMILES for 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccc(-c3cccc4c3C(C)(C)c3cc5c(cc3-4)sc3ccc4ccccc4c35)cc2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc21.

What is the InChIKey of 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

The InChIKey is NUCVBGORYGHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42S/c1-59(2)50-29-26-37(40-23-14-24-46-48-34-54-49(33-52(48)60(3,4)58(40)46)57-39-18-9-8-15-35(39)27-30-53(57)61-54)31-47(50)41-28-25-38(32-51(41)59)56-44-21-12-10-19-42(44)55(36-16-6-5-7-17-36)43-20-11-13-22-45(43)56/h5-34H,1-4H3.

What are the key properties of 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?

20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 795.06 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-22,22-dimethyl-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).