6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene

C124H100O4 — CID 158970609

About 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene

6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene (PubChem CID 158970609) has the molecular formula C124H100O4 and a molecular weight of 1654.16 g/mol. Its IUPAC name is 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene
• PubChem CID: 158970609
• Molecular Formula: C124H100O4
• Molecular Weight: 1654.16 g/mol
• Exact Mass: 1652.76
• IUPAC Name: 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene
• SMILES: CC(C)(C)c1ccccc1-c1cc2c3oc4cc(-c5ccccc5)ccc4c3cc3c(-c4ccccc4C(C)(C)C)cc4c5oc6cc(-c7ccccc7)ccc6c5cc1c4c32.Cc1cccc(C)c1-c1cc2cc3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4oc3c3c(-c4c(C)cccc4C)cc4cc5c6ccc(-c7ccc(C(C)(C)C)cc7)cc6oc5c1c4c23
• InChI: InChI=1S/C64H54O2.C60H46O2/c1-35-13-11-14-36(2)55(35)51-31-43-29-50-48-28-22-42(40-19-25-46(26-20-40)64(8,9)10)34-54(48)66-62(50)60-52(56-37(3)15-12-16-38(56)4)32-44-30-49-47-27-21-41(39-17-23-45(24-18-39)63(5,6)7)33-53(47)65-61(49)59(51)57(44)58(43)60;1-59(2,3)51-23-15-13-21-39(51)43-31-49-56-46(34-48-42-28-26-38(30-54(42)61-57(48)49)36-19-11-8-12-20-36)44(40-22-14-16-24-52(40)60(4,5)6)32-50-55(56)45(43)33-47-41-27-25-37(29-53(41)62-58(47)50)35-17-9-7-10-18-35/h11-34H,1-10H3;7-34H,1-6H3
• InChIKey: JNTOWVPVZHSZCK-UHFFFAOYSA-N
• XLogP: 36.53
• TPSA: 52.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.16
LogP ≤ 5	36.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene?

The IUPAC name of 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene (CID 158970609) is 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene.

What is the SMILES notation for 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene?

The canonical SMILES for 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene is CC(C)(C)c1ccccc1-c1cc2c3oc4cc(-c5ccccc5)ccc4c3cc3c(-c4ccccc4C(C)(C)C)cc4c5oc6cc(-c7ccccc7)ccc6c5cc1c4c32.Cc1cccc(C)c1-c1cc2cc3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4oc3c3c(-c4c(C)cccc4C)cc4cc5c6ccc(-c7ccc(C(C)(C)C)cc7)cc6oc5c1c4c23.

What is the InChIKey of 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene?

The InChIKey is JNTOWVPVZHSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54O2.C60H46O2/c1-35-13-11-14-36(2)55(35)51-31-43-29-50-48-28-22-42(40-19-25-46(26-20-40)64(8,9)10)34-54(48)66-62(50)60-52(56-37(3)15-12-16-38(56)4)32-44-30-49-47-27-21-41(39-17-23-45(24-18-39)63(5,6)7)33-53(47)65-61(49)59(51)57(44)58(43)60;1-59(2,3)51-23-15-13-21-39(51)43-31-49-56-46(34-48-42-28-26-38(30-54(42)61-57(48)49)36-19-11-8-12-20-36)44(40-22-14-16-24-52(40)60(4,5)6)32-50-55(56)45(43)33-47-41-27-25-37(29-53(41)62-58(47)50)35-17-9-7-10-18-35/h11-34H,1-10H3;7-34H,1-6H3.

What are the key properties of 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene?

6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene has a molecular weight of 1654.16 g/mol, XLogP of 36.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-bis(4-tert-butylphenyl)-14,28-bis(2,6-dimethylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18(23),19,21,25,27-tetradecaene;13,27-bis(2-tert-butylphenyl)-6,20-diphenyl-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4(9),5,7,10,12(29),13,15,18(23),19,21,24,26(30),27-tetradecaene is sourced from PubChem (CID 158970609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).