9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C57H36OS — CID 130185899

About 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 130185899) has the molecular formula C57H36OS and a molecular weight of 768.98 g/mol. Its IUPAC name is 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• PubChem CID: 130185899
• Molecular Formula: C57H36OS
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.25
• IUPAC Name: 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• SMILES: CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cccc(-c3cc4sc5ccc6c7ccccc7oc6c5c4c4ccccc34)c21
• InChI: InChI=1S/C57H36OS/c1-57(2)47-29-27-34(52-40-22-10-8-20-38(40)51(33-15-4-3-5-16-33)39-21-9-11-23-41(39)52)31-46(47)43-25-14-24-42(55(43)57)45-32-50-53(37-19-7-6-17-35(37)45)54-49(59-50)30-28-44-36-18-12-13-26-48(36)58-56(44)54/h3-32H,1-2H3
• InChIKey: BCRQNMHTAWBGSY-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The IUPAC name of 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 130185899) is 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The canonical SMILES for 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cccc(-c3cc4sc5ccc6c7ccccc7oc6c5c4c4ccccc34)c21.

What is the InChIKey of 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The InChIKey is BCRQNMHTAWBGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36OS/c1-57(2)47-29-27-34(52-40-22-10-8-20-38(40)51(33-15-4-3-5-16-33)39-21-9-11-23-41(39)52)31-46(47)43-25-14-24-42(55(43)57)45-32-50-53(37-19-7-6-17-35(37)45)54-49(59-50)30-28-44-36-18-12-13-26-48(36)58-56(44)54/h3-32H,1-2H3.

What are the key properties of 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 768.98 g/mol, XLogP of 16.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 130185899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).