26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene

C45H32O — CID 154600439

About 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene

26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene (PubChem CID 154600439) has the molecular formula C45H32O and a molecular weight of 588.75 g/mol. Its IUPAC name is 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene
• PubChem CID: 154600439
• Molecular Formula: C45H32O
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.25
• IUPAC Name: 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene
• SMILES: Cc1cc2c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3c3c(ccc4c5cc6ccccc6cc5oc43)c2cc1C
• InChI: InChI=1S/C45H32O/c1-25-19-36-34-17-18-35-39-22-27-9-5-6-10-28(27)24-42(39)46-44(35)43(34)33-16-14-29(21-38(33)37(36)20-26(25)2)30-13-15-32-31-11-7-8-12-40(31)45(3,4)41(32)23-30/h5-24H,1-4H3
• InChIKey: LSGKMONDSBDHPU-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene?

The IUPAC name of 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene (CID 154600439) is 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene.

What is the SMILES notation for 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene?

The canonical SMILES for 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene is Cc1cc2c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3c3c(ccc4c5cc6ccccc6cc5oc43)c2cc1C.

What is the InChIKey of 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene?

The InChIKey is LSGKMONDSBDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32O/c1-25-19-36-34-17-18-35-39-22-27-9-5-6-10-28(27)24-42(39)46-44(35)43(34)33-16-14-29(21-38(33)37(36)20-26(25)2)30-13-15-32-31-11-7-8-12-40(31)45(3,4)41(32)23-30/h5-24H,1-4H3.

What are the key properties of 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene?

26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene has a molecular weight of 588.75 g/mol, XLogP of 12.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(9,9-dimethylfluoren-2-yl)-20,21-dimethyl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24(29),25,27-tetradecaene is sourced from PubChem (CID 154600439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).