3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran

C139H136O2 — CID 146593440

About 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran

3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran (PubChem CID 146593440) has the molecular formula C139H136O2 and a molecular weight of 1838.61 g/mol. Its IUPAC name is 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 146593440
• Molecular Formula: C139H136O2
• Molecular Weight: 1838.61 g/mol
• Exact Mass: 1837.05
• IUPAC Name: 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)oc3cc(-c5ccc(-c6ccc7c(c6)C(C)(C)c6cc8c(cc6-7)C(C)(C)c6cc7c(cc6-8)C(C)(C)c6cc(-c8ccc(-c9ccc%10c(c9)oc9cc(-c%11ccc%12c(c%11)C(CCCCCCCC)(CCCCCCCC)c%11ccccc%11-%12)ccc9%10)c9ccccc89)c8ccccc8c6-7)c6ccccc56)ccc34)cc21
• InChI: InChI=1S/C139H136O2/c1-11-15-19-23-27-41-73-138(74-42-28-24-20-16-12-2)120-53-39-37-50-105(120)107-62-55-89(77-127(107)138)91-57-65-110-112-67-60-94(82-132(112)140-130(110)80-91)97-70-69-96(99-45-31-32-46-100(97)99)93-59-64-109-116-85-124-117(86-123(116)135(5,6)122(109)79-93)118-87-126-119(88-125(118)136(124,7)8)134-114-52-36-35-49-103(114)115(84-129(134)137(126,9)10)104-72-71-98(101-47-33-34-48-102(101)104)95-61-68-113-111-66-58-92(81-131(111)141-133(113)83-95)90-56-63-108-106-51-38-40-54-121(106)139(128(108)78-90,75-43-29-25-21-17-13-3)76-44-30-26-22-18-14-4/h31-40,45-72,77-88H,11-30,41-44,73-76H2,1-10H3
• InChIKey: HJVFUVMHQQBIOI-UHFFFAOYSA-N
• XLogP: 41.40
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1838.61
LogP ≤ 5	41.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran (CID 146593440) is 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran.

What is the SMILES notation for 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran?

The canonical SMILES for 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)oc3cc(-c5ccc(-c6ccc7c(c6)C(C)(C)c6cc8c(cc6-7)C(C)(C)c6cc7c(cc6-8)C(C)(C)c6cc(-c8ccc(-c9ccc%10c(c9)oc9cc(-c%11ccc%12c(c%11)C(CCCCCCCC)(CCCCCCCC)c%11ccccc%11-%12)ccc9%10)c9ccccc89)c8ccccc8c6-7)c6ccccc56)ccc34)cc21.

What is the InChIKey of 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran?

The InChIKey is HJVFUVMHQQBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C139H136O2/c1-11-15-19-23-27-41-73-138(74-42-28-24-20-16-12-2)120-53-39-37-50-105(120)107-62-55-89(77-127(107)138)91-57-65-110-112-67-60-94(82-132(112)140-130(110)80-91)97-70-69-96(99-45-31-32-46-100(97)99)93-59-64-109-116-85-124-117(86-123(116)135(5,6)122(109)79-93)118-87-126-119(88-125(118)136(124,7)8)134-114-52-36-35-49-103(114)115(84-129(134)137(126,9)10)104-72-71-98(101-47-33-34-48-102(101)104)95-61-68-113-111-66-58-92(81-131(111)141-133(113)83-95)90-56-63-108-106-51-38-40-54-121(106)139(128(108)78-90,75-43-29-25-21-17-13-3)76-44-30-26-22-18-14-4/h31-40,45-72,77-88H,11-30,41-44,73-76H2,1-10H3.

What are the key properties of 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran?

3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran has a molecular weight of 1838.61 g/mol, XLogP of 41.40, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dioctylfluoren-2-yl)-7-[4-[11-[4-[7-(9,9-dioctylfluoren-2-yl)dibenzofuran-3-yl]naphthalen-1-yl]-14,14,21,21,31,31-hexamethyl-24-octacyclo[15.14.0.03,15.04,13.05,10.018,30.020,28.022,27]hentriaconta-1,3(15),4(13),5,7,9,11,16,18(30),19,22(27),23,25,28-tetradecaenyl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 146593440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).