14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C41H28O — CID 170374658

About 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 170374658) has the molecular formula C41H28O and a molecular weight of 536.67 g/mol. Its IUPAC name is 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 170374658
• Molecular Formula: C41H28O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.21
• IUPAC Name: 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1oc3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3c21
• InChI: InChI=1S/C41H28O/c1-41(2)33-19-11-10-18-31(33)39-34(41)21-23-36-40(39)32-24-26(20-22-35(32)42-36)38-29-16-8-6-14-27(29)37(25-12-4-3-5-13-25)28-15-7-9-17-30(28)38/h3-24H,1-2H3
• InChIKey: JSHUPEHNWVYOGU-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	11.53
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 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 170374658) is 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1oc3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3c21.

What is the InChIKey of 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is JSHUPEHNWVYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O/c1-41(2)33-19-11-10-18-31(33)39-34(41)21-23-36-40(39)32-24-26(20-22-35(32)42-36)38-29-16-8-6-14-27(29)37(25-12-4-3-5-13-25)28-15-7-9-17-30(28)38/h3-24H,1-2H3.

What are the key properties of 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 536.67 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 170374658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).