13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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

C108H68O4 — CID 159263875

About 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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

13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 159263875) has the molecular formula C108H68O4 and a molecular weight of 1449.85 g/mol. Its IUPAC name is 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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: 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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: 159263875
• Molecular Formula: C108H68O4
• Molecular Weight: 1449.85 g/mol
• Exact Mass: 1448.64
• IUPAC Name: 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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: Cc1cccc(C)c1-c1cc2c3oc4cc(-c5ccccc5)ccc4c3cc3c(-c4c(C)cccc4C)cc4c5oc6cc(-c7ccccc7)ccc6c5cc1c4c32.[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2c3cc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc4c5oc6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6c5cc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc2c3c54)c([2H])c1[2H]
• InChI: InChI=1S/C56H38O2.C52H30O2/c1-31-13-11-14-32(2)51(31)41-29-47-54-44(28-46-40-24-22-38(26-50(40)57-55(46)47)36-19-9-6-10-20-36)42(52-33(3)15-12-16-34(52)4)30-48-53(54)43(41)27-45-39-23-21-37(25-49(39)58-56(45)48)35-17-7-5-8-18-35;1-5-13-31(14-6-1)35-21-23-37-43-29-41-40(34-19-11-4-12-20-34)28-46-50-42(30-44-38-24-22-36(26-48(38)54-52(44)46)32-15-7-2-8-16-32)39(33-17-9-3-10-18-33)27-45(49(41)50)51(43)53-47(37)25-35/h5-30H,1-4H3;1-30H/i;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: KWVUSCNOYDEBJR-QWKVCVFXSA-N
• XLogP: 31.34
• TPSA: 52.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.85
LogP ≤ 5	31.34
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 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 159263875) is 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 Cc1cccc(C)c1-c1cc2c3oc4cc(-c5ccccc5)ccc4c3cc3c(-c4c(C)cccc4C)cc4c5oc6cc(-c7ccccc7)ccc6c5cc1c4c32.[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2c3cc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc4c5oc6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6c5cc5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc2c3c54)c([2H])c1[2H].

What is the InChIKey of 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 KWVUSCNOYDEBJR-QWKVCVFXSA-N. The full InChI is InChI=1S/C56H38O2.C52H30O2/c1-31-13-11-14-32(2)51(31)41-29-47-54-44(28-46-40-24-22-38(26-50(40)57-55(46)47)36-19-9-6-10-20-36)42(52-33(3)15-12-16-34(52)4)30-48-53(54)43(41)27-45-39-23-21-37(25-49(39)58-56(45)48)35-17-7-5-8-18-35;1-5-13-31(14-6-1)35-21-23-37-43-29-41-40(34-19-11-4-12-20-34)28-46-50-42(30-44-38-24-22-36(26-48(38)54-52(44)46)32-15-7-2-8-16-32)39(33-17-9-3-10-18-33)27-45(49(41)50)51(43)53-47(37)25-35/h5-30H,1-4H3;1-30H/i;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D.

What are the key properties of 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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?

13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 1449.85 g/mol, XLogP of 31.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-bis(2,6-dimethylphenyl)-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;6,13,20,27-tetrakis(2,3,4,5,6-pentadeuteriophenyl)-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 159263875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).