(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene

C60H18F54N6 — CID 177461970

IUPAC(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc2cc3c(cc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1N=C3NC2NC(/N=c3\[nH]/c(c4cc5cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5cc34)=N\1)c1cc3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3cc12
InChIInChI=1S/C60H18F54N6/c61-37(62,43(73,74)49(85,86)55(97,98)99)25-7-13-1-19-20(2-14(13)8-26(25)38(63,64)44(75,76)50(87,88)56(100,101)102)32-115-31(19)118-33-21-3-15-9-27(39(65,66)45(77,78)51(89,90)57(103,104)105)28(40(67,68)46(79,80)52(91,92)58(106,107)108)10-16(15)4-22(21)35(116-33)120-36-24-6-18-12-30(42(71,72)48(83,84)54(95,96)60(112,113)114)29(11-17(18)5-23(24)34(117-36)119-32)41(69,70)47(81,82)53(93,94)59(109,110)111/h1-12,31-32,35,115H,(H,116,118)(H,117,119,120)
InChIKeyNHZJFDNNCHOJFU-UHFFFAOYSA-N
MW1848.74 g/mol
LogP23.78
Rot. Bonds18

About (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene

(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene (PubChem CID 177461970) has the molecular formula C60H18F54N6 and a molecular weight of 1848.74 g/mol. Its IUPAC name is (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene.

Molecular Properties

Compound Name(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene
PubChem CID177461970
Molecular FormulaC60H18F54N6
Molecular Weight1848.74 g/mol
Exact Mass1848.07
IUPAC Name(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc2cc3c(cc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1N=C3NC2NC(/N=c3\[nH]/c(c4cc5cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5cc34)=N\1)c1cc3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3cc12
InChIInChI=1S/C60H18F54N6/c61-37(62,43(73,74)49(85,86)55(97,98)99)25-7-13-1-19-20(2-14(13)8-26(25)38(63,64)44(75,76)50(87,88)56(100,101)102)32-115-31(19)118-33-21-3-15-9-27(39(65,66)45(77,78)51(89,90)57(103,104)105)28(40(67,68)46(79,80)52(91,92)58(106,107)108)10-16(15)4-22(21)35(116-33)120-36-24-6-18-12-30(42(71,72)48(83,84)54(95,96)60(112,113)114)29(11-17(18)5-23(24)34(117-36)119-32)41(69,70)47(81,82)53(93,94)59(109,110)111/h1-12,31-32,35,115H,(H,116,118)(H,117,119,120)
InChIKeyNHZJFDNNCHOJFU-UHFFFAOYSA-N
XLogP23.78
TPSA76.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001848.74
LogP ≤ 523.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene?
The IUPAC name of (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene (CID 177461970) is (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene.
What is the SMILES notation for (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene?
The canonical SMILES for (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc2cc3c(cc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1N=C3NC2NC(/N=c3\[nH]/c(c4cc5cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5cc34)=N\1)c1cc3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3cc12.
What is the InChIKey of (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene?
The InChIKey is NHZJFDNNCHOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H18F54N6/c61-37(62,43(73,74)49(85,86)55(97,98)99)25-7-13-1-19-20(2-14(13)8-26(25)38(63,64)44(75,76)50(87,88)56(100,101)102)32-115-31(19)118-33-21-3-15-9-27(39(65,66)45(77,78)51(89,90)57(103,104)105)28(40(67,68)46(79,80)52(91,92)58(106,107)108)10-16(15)4-22(21)35(116-33)120-36-24-6-18-12-30(42(71,72)48(83,84)54(95,96)60(112,113)114)29(11-17(18)5-23(24)34(117-36)119-32)41(69,70)47(81,82)53(93,94)59(109,110)111/h1-12,31-32,35,115H,(H,116,118)(H,117,119,120).
What are the key properties of (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene?
(1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene has a molecular weight of 1848.74 g/mol, XLogP of 23.78, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,28Z)-8,9,21,22,34,35-hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,4(13),5,7,9,11,14(42),17(26),18,20,22,24,28,30(39),31,33,35,37-octadecaene is sourced from PubChem (CID 177461970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).