3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene

C121H106S2 — CID 146593510

About 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene

3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene (PubChem CID 146593510) has the molecular formula C121H106S2 and a molecular weight of 1624.31 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene
• PubChem CID: 146593510
• Molecular Formula: C121H106S2
• Molecular Weight: 1624.31 g/mol
• Exact Mass: 1622.77
• IUPAC Name: 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(-c2ccc(-c5ccc6c(c5)sc5cc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc56)cc2)c2ccccc12)C4(C)C)C(C)(C)c1cc(-c2ccc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc45)cc2)c2ccccc2c1-3
• InChI: InChI=1S/C121H106S2/c1-11-13-15-17-19-29-59-121(60-30-20-18-16-14-12-2)107-71-99-105(119(7,8)109-67-95(83-31-21-23-35-93(83)115(99)109)75-43-39-73(40-44-75)79-49-55-89-91-57-51-81(65-113(91)122-111(89)63-79)77-47-53-87-85-33-25-27-37-101(85)117(3,4)103(87)61-77)69-97(107)98-70-106-100(72-108(98)121)116-94-36-24-22-32-84(94)96(68-110(116)120(106,9)10)76-45-41-74(42-46-76)80-50-56-90-92-58-52-82(66-114(92)123-112(90)64-80)78-48-54-88-86-34-26-28-38-102(86)118(5,6)104(88)62-78/h21-28,31-58,61-72H,11-20,29-30,59-60H2,1-10H3
• InChIKey: GTXMYOIXGAXYAP-UHFFFAOYSA-N
• XLogP: 35.72
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1624.31
LogP ≤ 5	35.72
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-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene?

The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene (CID 146593510) is 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene.

What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene?

The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(-c2ccc(-c5ccc6c(c5)sc5cc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc56)cc2)c2ccccc12)C4(C)C)C(C)(C)c1cc(-c2ccc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc45)cc2)c2ccccc2c1-3.

What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene?

The InChIKey is GTXMYOIXGAXYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H106S2/c1-11-13-15-17-19-29-59-121(60-30-20-18-16-14-12-2)107-71-99-105(119(7,8)109-67-95(83-31-21-23-35-93(83)115(99)109)75-43-39-73(40-44-75)79-49-55-89-91-57-51-81(65-113(91)122-111(89)63-79)77-47-53-87-85-33-25-27-37-101(85)117(3,4)103(87)61-77)69-97(107)98-70-106-100(72-108(98)121)116-94-36-24-22-32-84(94)96(68-110(116)120(106,9)10)76-45-41-74(42-46-76)80-50-56-90-92-58-52-82(66-114(92)123-112(90)64-80)78-48-54-88-86-34-26-28-38-102(86)118(5,6)104(88)62-78/h21-28,31-58,61-72H,11-20,29-30,59-60H2,1-10H3.

What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene?

3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene has a molecular weight of 1624.31 g/mol, XLogP of 35.72, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethylfluoren-2-yl)-7-[4-[30-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-5,5,33,33-tetramethyl-19,19-dioctyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 146593510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).