1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

C48H62 — CID 173113582

About 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (PubChem CID 173113582) has the molecular formula C48H62 and a molecular weight of 639.02 g/mol. Its IUPAC name is 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.

Molecular Properties

• Compound Name: 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
• PubChem CID: 173113582
• Molecular Formula: C48H62
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.49
• IUPAC Name: 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
• SMILES: C/C=C\c1cc(/C=C\C)cc(C23CC4(C)CC(C)(C2)CC(C25CC6(C)CC(C)(CC(c7cc(/C=C\C)cc(/C=C\C)c7)(C6)C2)C5)(C4)C3)c1
• InChI: InChI=1S/C48H62/c1-9-13-35-17-36(14-10-2)20-39(19-35)45-25-41(5)23-42(6,26-45)30-47(29-41,33-45)48-31-43(7)24-44(8,32-48)28-46(27-43,34-48)40-21-37(15-11-3)18-38(22-40)16-12-4/h9-22H,23-34H2,1-8H3/b13-9-,14-10-,15-11-,16-12-
• InChIKey: RHANBZPXFLAHKF-NONDJZLBSA-N
• XLogP: 13.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?

The IUPAC name of 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (CID 173113582) is 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.

What is the SMILES notation for 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?

The canonical SMILES for 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is C/C=C\c1cc(/C=C\C)cc(C23CC4(C)CC(C)(C2)CC(C25CC6(C)CC(C)(CC(c7cc(/C=C\C)cc(/C=C\C)c7)(C6)C2)C5)(C4)C3)c1.

What is the InChIKey of 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?

The InChIKey is RHANBZPXFLAHKF-NONDJZLBSA-N. The full InChI is InChI=1S/C48H62/c1-9-13-35-17-36(14-10-2)20-39(19-35)45-25-41(5)23-42(6,26-45)30-47(29-41,33-45)48-31-43(7)24-44(8,32-48)28-46(27-43,34-48)40-21-37(15-11-3)18-38(22-40)16-12-4/h9-22H,23-34H2,1-8H3/b13-9-,14-10-,15-11-,16-12-.

What are the key properties of 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?

1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane has a molecular weight of 639.02 g/mol, XLogP of 13.76, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis[(Z)-prop-1-enyl]phenyl]-3-[3-[3,5-bis[(Z)-prop-1-enyl]phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is sourced from PubChem (CID 173113582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).