9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene

C77H78N8 — CID 136634773

About 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene

9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene (PubChem CID 136634773) has the molecular formula C77H78N8 and a molecular weight of 1115.53 g/mol. Its IUPAC name is 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene.

Molecular Properties

• Compound Name: 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
• PubChem CID: 136634773
• Molecular Formula: C77H78N8
• Molecular Weight: 1115.53 g/mol
• Exact Mass: 1114.63
• IUPAC Name: 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
• SMILES: CCC1=C(C)c2cc3[nH]c4c(C)c3CC(C)C3=C(C)c5nc3cc3[nH]c(cc6nc(cc7[nH]c(c(C)c7CC)c5-c5cccc7cc8cccc(c8cc57)-c4c4nc(cc5[nH]c(cc1n2)c(CC)c5C)C(CC)=C4C)C(C)=C6CC)c(CC)c3C
• InChI: InChI=1S/C77H78N8/c1-16-48-38(8)59-31-67-52(20-5)42(12)74(82-67)72-54-26-22-24-46-29-47-25-23-27-55(58(47)30-57(46)54)73-75-43(13)53(21-6)68(83-75)32-60-39(9)49(17-2)64(79-60)36-66-51(19-4)41(11)62(81-66)34-70-71(45(15)77(73)85-70)37(7)28-56-44(14)76(72)84-69(56)33-61-40(10)50(18-3)65(80-61)35-63(48)78-59/h22-27,29-37,78,81,83-84H,16-21,28H2,1-15H3/b59-31-,60-32-,61-33+,62-34-,63-35+,64-36-,65-35-,66-36-,67-31-,68-32+,69-33+,70-34-,74-72+,75-73+,76-72+,77-73-
• InChIKey: OVTDBKLHSBIRRF-ZILGBTHWSA-N
• XLogP: 20.65
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.53
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene?

The IUPAC name of 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene (CID 136634773) is 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene.

What is the SMILES notation for 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene?

The canonical SMILES for 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene is CCC1=C(C)c2cc3[nH]c4c(C)c3CC(C)C3=C(C)c5nc3cc3[nH]c(cc6nc(cc7[nH]c(c(C)c7CC)c5-c5cccc7cc8cccc(c8cc57)-c4c4nc(cc5[nH]c(cc1n2)c(CC)c5C)C(CC)=C4C)C(C)=C6CC)c(CC)c3C.

What is the InChIKey of 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene?

The InChIKey is OVTDBKLHSBIRRF-ZILGBTHWSA-N. The full InChI is InChI=1S/C77H78N8/c1-16-48-38(8)59-31-67-52(20-5)42(12)74(82-67)72-54-26-22-24-46-29-47-25-23-27-55(58(47)30-57(46)54)73-75-43(13)53(21-6)68(83-75)32-60-39(9)49(17-2)64(79-60)36-66-51(19-4)41(11)62(81-66)34-70-71(45(15)77(73)85-70)37(7)28-56-44(14)76(72)84-69(56)33-61-40(10)50(18-3)65(80-61)35-63(48)78-59/h22-27,29-37,78,81,83-84H,16-21,28H2,1-15H3/b59-31-,60-32-,61-33+,62-34-,63-35+,64-36-,65-35-,66-36-,67-31-,68-32+,69-33+,70-34-,74-72+,75-73+,76-72+,77-73-.

What are the key properties of 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene?

9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene has a molecular weight of 1115.53 g/mol, XLogP of 20.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene is sourced from PubChem (CID 136634773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).