[4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol

C95H90N6O2 — CID 159125816

About [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol

[4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol (PubChem CID 159125816) has the molecular formula C95H90N6O2 and a molecular weight of 1347.80 g/mol. Its IUPAC name is [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol
• PubChem CID: 159125816
• Molecular Formula: C95H90N6O2
• Molecular Weight: 1347.80 g/mol
• Exact Mass: 1346.71
• IUPAC Name: [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cnc4c(c3)C3(c5ccc(OC)cc5)c5ccc6c(c5)c5cc(ccc5n6CC)-c5cnc6c(c5)C(c5ccc(CO)cc5)(c5ccc7c(c5)c5cc(ccc5n7CC)-c5cnc-4c3c5)c3cc(C)cnc3-6)cc21
• InChI: InChI=1S/C95H90N6O2/c1-8-12-14-16-18-20-42-93(43-21-19-17-15-13-9-2)79-44-59(5)22-36-73(79)74-37-25-64(48-80(74)93)67-51-84-92(99-57-67)91-83-50-66(56-98-91)63-27-39-85-75(47-63)77-52-70(32-40-87(77)100(85)10-3)94(68-28-23-61(58-102)24-29-68)81-45-60(6)54-96-89(81)90-82(94)49-65(55-97-90)62-26-38-86-76(46-62)78-53-71(33-41-88(78)101(86)11-4)95(83,84)69-30-34-72(103-7)35-31-69/h22-41,44-57,102H,8-21,42-43,58H2,1-7H3
• InChIKey: HMZNDGXIGNFGNN-UHFFFAOYSA-N
• XLogP: 23.45
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.80
LogP ≤ 5	23.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol?

The IUPAC name of [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol (CID 159125816) is [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol.

What is the SMILES notation for [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol?

The canonical SMILES for [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cnc4c(c3)C3(c5ccc(OC)cc5)c5ccc6c(c5)c5cc(ccc5n6CC)-c5cnc6c(c5)C(c5ccc(CO)cc5)(c5ccc7c(c5)c5cc(ccc5n7CC)-c5cnc-4c3c5)c3cc(C)cnc3-6)cc21.

What is the InChIKey of [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol?

The InChIKey is HMZNDGXIGNFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H90N6O2/c1-8-12-14-16-18-20-42-93(43-21-19-17-15-13-9-2)79-44-59(5)22-36-73(79)74-37-25-64(48-80(74)93)67-51-84-92(99-57-67)91-83-50-66(56-98-91)63-27-39-85-75(47-63)77-52-70(32-40-87(77)100(85)10-3)94(68-28-23-61(58-102)24-29-68)81-45-60(6)54-96-89(81)90-82(94)49-65(55-97-90)62-26-38-86-76(46-62)78-53-71(33-41-88(78)101(86)11-4)95(83,84)69-30-34-72(103-7)35-31-69/h22-41,44-57,102H,8-21,42-43,58H2,1-7H3.

What are the key properties of [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol?

[4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol has a molecular weight of 1347.80 g/mol, XLogP of 23.45, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[46,51-diethyl-33-(4-methoxyphenyl)-15-methyl-36-(7-methyl-9,9-dioctylfluoren-2-yl)-17,38,41,46,49,51-hexazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13(18),14,16,19,21,23(47),24,26,28,30,32(45),34(39),35,37,40(44),41,48-tetracosaen-12-yl]phenyl]methanol is sourced from PubChem (CID 159125816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).