3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene

C65H64O — CID 70883360

About 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene

3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene (PubChem CID 70883360) has the molecular formula C65H64O and a molecular weight of 861.23 g/mol. Its IUPAC name is 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene.

Molecular Properties

• Compound Name: 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene
• PubChem CID: 70883360
• Molecular Formula: C65H64O
• Molecular Weight: 861.23 g/mol
• Exact Mass: 860.50
• IUPAC Name: 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene
• SMILES: C/C=C\C1=C(CC)C=C2c3c(c(-c4c(C)cc(C(C)(C)C)cc4C)c4cc5c(cc4c3-c3c(C)cc(C(C)(C)C)cc3C)-c3cccc4c(OC6C=CC=CC6)ccc-5c34)C3=CC=CC1C23
• InChI: InChI=1S/C65H64O/c1-13-20-44-40(14-2)33-54-59-45(44)23-19-26-49(59)60-61(56-36(3)29-41(30-37(56)4)64(7,8)9)52-35-51-47-27-28-55(66-43-21-16-15-17-22-43)48-25-18-24-46(58(47)48)50(51)34-53(52)62(63(54)60)57-38(5)31-42(32-39(57)6)65(10,11)12/h13,15-21,23-35,43,45,59H,14,22H2,1-12H3/b20-13-
• InChIKey: QYXXZARVIYWJCR-MOSHPQCFSA-N
• XLogP: 17.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.23
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene?

The IUPAC name of 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene (CID 70883360) is 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene.

What is the SMILES notation for 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene?

The canonical SMILES for 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene is C/C=C\C1=C(CC)C=C2c3c(c(-c4c(C)cc(C(C)(C)C)cc4C)c4cc5c(cc4c3-c3c(C)cc(C(C)(C)C)cc3C)-c3cccc4c(OC6C=CC=CC6)ccc-5c34)C3=CC=CC1C23.

What is the InChIKey of 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene?

The InChIKey is QYXXZARVIYWJCR-MOSHPQCFSA-N. The full InChI is InChI=1S/C65H64O/c1-13-20-44-40(14-2)33-54-59-45(44)23-19-26-49(59)60-61(56-36(3)29-41(30-37(56)4)64(7,8)9)52-35-51-47-27-28-55(66-43-21-16-15-17-22-43)48-25-18-24-46(58(47)48)50(51)34-53(52)62(63(54)60)57-38(5)31-42(32-39(57)6)65(10,11)12/h13,15-21,23-35,43,45,59H,14,22H2,1-12H3/b20-13-.

What are the key properties of 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene?

3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene has a molecular weight of 861.23 g/mol, XLogP of 17.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-bis(4-tert-butyl-2,6-dimethylphenyl)-10-cyclohexa-2,4-dien-1-yloxy-23-ethyl-24-[(Z)-prop-1-enyl]octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4,6(16),7(30),8,10,12,14,17,19,21,23,26-tetradecaene is sourced from PubChem (CID 70883360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).