13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene

C170H97F3N2O6 — CID 159858977

About 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene

13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene (PubChem CID 159858977) has the molecular formula C170H97F3N2O6 and a molecular weight of 2320.65 g/mol. Its IUPAC name is 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene.

Molecular Properties

• Compound Name: 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene
• PubChem CID: 159858977
• Molecular Formula: C170H97F3N2O6
• Molecular Weight: 2320.65 g/mol
• Exact Mass: 2318.73
• IUPAC Name: 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene
• SMILES: Cc1ccc(-c2c3ccc4c5oc6ccccc6c5c(-c5ccc(C(F)(F)F)cc5)c5ccc(c6oc7ccccc7c26)c3c54)cc1.c1ccc(-c2ccc3oc4c(cc5c(-n6c7ccccc7c7ccccc76)cc6c7oc8ccc(-c9ccccc9)cc8c7cc7c(-n8c9ccccc9c9ccccc98)cc4c5c76)c3c2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2-c2cc3c4oc5ccccc5c4cc4c(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc5c6oc7ccccc7c6cc2c5c43)cc1
• InChI: InChI=1S/C64H36N2O2.C64H38O2.C42H23F3O2/c1-3-15-37(16-4-1)39-27-29-59-45(31-39)47-33-49-57(65-53-23-11-7-19-41(53)42-20-8-12-24-54(42)65)36-52-62-50(34-48-46-32-40(38-17-5-2-6-18-38)28-30-60(46)68-64(48)52)58(35-51(61(49)62)63(47)67-59)66-55-25-13-9-21-43(55)44-22-10-14-26-56(44)66;1-5-19-39(20-6-1)43-29-17-30-44(40-21-7-2-8-22-40)59(43)49-37-55-62-52(36-54-48-28-14-16-34-58(48)65-63(54)55)50(38-56-61(62)51(49)35-53-47-27-13-15-33-57(47)66-64(53)56)60-45(41-23-9-3-10-24-41)31-18-32-46(60)42-25-11-4-12-26-42;1-22-10-12-23(13-11-22)34-28-18-20-31-37-29(19-21-30(36(28)37)40-38(34)26-6-2-4-8-32(26)46-40)35(24-14-16-25(17-15-24)42(43,44)45)39-27-7-3-5-9-33(27)47-41(31)39/h1-36H;1-38H;2-21H,1H3
• InChIKey: NQWWCGIMLMFERJ-UHFFFAOYSA-N
• XLogP: 49.34
• TPSA: 88.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2320.65
LogP ≤ 5	49.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The IUPAC name of 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene (CID 159858977) is 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene.

What is the SMILES notation for 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The canonical SMILES for 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene is Cc1ccc(-c2c3ccc4c5oc6ccccc6c5c(-c5ccc(C(F)(F)F)cc5)c5ccc(c6oc7ccccc7c26)c3c54)cc1.c1ccc(-c2ccc3oc4c(cc5c(-n6c7ccccc7c7ccccc76)cc6c7oc8ccc(-c9ccccc9)cc8c7cc7c(-n8c9ccccc9c9ccccc98)cc4c5c76)c3c2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2-c2cc3c4oc5ccccc5c4cc4c(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc5c6oc7ccccc7c6cc2c5c43)cc1.

What is the InChIKey of 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

The InChIKey is NQWWCGIMLMFERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N2O2.C64H38O2.C42H23F3O2/c1-3-15-37(16-4-1)39-27-29-59-45(31-39)47-33-49-57(65-53-23-11-7-19-41(53)42-20-8-12-24-54(42)65)36-52-62-50(34-48-46-32-40(38-17-5-2-6-18-38)28-30-60(46)68-64(48)52)58(35-51(61(49)62)63(47)67-59)66-55-25-13-9-21-43(55)44-22-10-14-26-56(44)66;1-5-19-39(20-6-1)43-29-17-30-44(40-21-7-2-8-22-40)59(43)49-37-55-62-52(36-54-48-28-14-16-34-58(48)65-63(54)55)50(38-56-61(62)51(49)35-53-47-27-13-15-33-57(47)66-64(53)56)60-45(41-23-9-3-10-24-41)31-18-32-46(60)42-25-11-4-12-26-42;1-22-10-12-23(13-11-22)34-28-18-20-31-37-29(19-21-30(36(28)37)40-38(34)26-6-2-4-8-32(26)46-40)35(24-14-16-25(17-15-24)42(43,44)45)39-27-7-3-5-9-33(27)47-41(31)39/h1-36H;1-38H;2-21H,1H3.

What are the key properties of 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene?

13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene has a molecular weight of 2320.65 g/mol, XLogP of 49.34, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-bis(2,6-diphenylphenyl)-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene;9-(27-carbazol-9-yl-7,21-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-tetradecaen-13-yl)carbazole;11-(4-methylphenyl)-25-[4-(trifluoromethyl)phenyl]-3,17-dioxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1,4,6,8,10,12(29),13,15,18,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 159858977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).