7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

C62H50F20N10 — CID 102449208

IUPAC7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
SMILESCn1ccnc1/C1=c2\cc/c([nH]2)=C(\C2C(F)C(F)C(F)C(F)C2F)C2=N/C(=C(/C3C(F)C(F)C(F)C(F)C3F)c3ccc([nH]3)/C(c3nccn3C)=c3/cc/c([nH]3)=C(/C3C(F)C(F)C(F)C(F)C3F)C3=N/C(=C(/C4C(F)C(F)C(F)C(F)C4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C62H50F20N10/c1-91-17-15-83-61(91)35-27-11-7-23(87-27)31(37-41(63)49(71)57(79)50(72)42(37)64)19-3-5-21(85-19)33(39-45(67)53(75)59(81)54(76)46(39)68)25-9-13-29(89-25)36(62-84-16-18-92(62)2)30-14-10-26(90-30)34(40-47(69)55(77)60(82)56(78)48(40)70)22-6-4-20(86-22)32(24-8-12-28(35)88-24)38-43(65)51(73)58(80)52(74)44(38)66/h3-18,37-60,87-90H,1-2H3/b31-19-,31-23-,32-20+,32-24-,33-21+,33-25-,34-22+,34-26+,35-27+,35-28-,36-29-,36-30+
InChIKeyCPDKDWVXJSKPRV-YLIUVZJLSA-N
MW1315.11 g/mol
LogP9.70
Rot. Bonds6

About 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene

7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (PubChem CID 102449208) has the molecular formula C62H50F20N10 and a molecular weight of 1315.11 g/mol. Its IUPAC name is 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.

Molecular Properties

Compound Name7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
PubChem CID102449208
Molecular FormulaC62H50F20N10
Molecular Weight1315.11 g/mol
Exact Mass1314.39
IUPAC Name7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
SMILESCn1ccnc1/C1=c2\cc/c([nH]2)=C(\C2C(F)C(F)C(F)C(F)C2F)C2=N/C(=C(/C3C(F)C(F)C(F)C(F)C3F)c3ccc([nH]3)/C(c3nccn3C)=c3/cc/c([nH]3)=C(/C3C(F)C(F)C(F)C(F)C3F)C3=N/C(=C(/C4C(F)C(F)C(F)C(F)C4F)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C62H50F20N10/c1-91-17-15-83-61(91)35-27-11-7-23(87-27)31(37-41(63)49(71)57(79)50(72)42(37)64)19-3-5-21(85-19)33(39-45(67)53(75)59(81)54(76)46(39)68)25-9-13-29(89-25)36(62-84-16-18-92(62)2)30-14-10-26(90-30)34(40-47(69)55(77)60(82)56(78)48(40)70)22-6-4-20(86-22)32(24-8-12-28(35)88-24)38-43(65)51(73)58(80)52(74)44(38)66/h3-18,37-60,87-90H,1-2H3/b31-19-,31-23-,32-20+,32-24-,33-21+,33-25-,34-22+,34-26+,35-27+,35-28-,36-29-,36-30+
InChIKeyCPDKDWVXJSKPRV-YLIUVZJLSA-N
XLogP9.70
TPSA123.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.11
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?
The IUPAC name of 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene (CID 102449208) is 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene.
What is the SMILES notation for 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?
The canonical SMILES for 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is Cn1ccnc1/C1=c2\cc/c([nH]2)=C(\C2C(F)C(F)C(F)C(F)C2F)C2=N/C(=C(/C3C(F)C(F)C(F)C(F)C3F)c3ccc([nH]3)/C(c3nccn3C)=c3/cc/c([nH]3)=C(/C3C(F)C(F)C(F)C(F)C3F)C3=N/C(=C(/C4C(F)C(F)C(F)C(F)C4F)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?
The InChIKey is CPDKDWVXJSKPRV-YLIUVZJLSA-N. The full InChI is InChI=1S/C62H50F20N10/c1-91-17-15-83-61(91)35-27-11-7-23(87-27)31(37-41(63)49(71)57(79)50(72)42(37)64)19-3-5-21(85-19)33(39-45(67)53(75)59(81)54(76)46(39)68)25-9-13-29(89-25)36(62-84-16-18-92(62)2)30-14-10-26(90-30)34(40-47(69)55(77)60(82)56(78)48(40)70)22-6-4-20(86-22)32(24-8-12-28(35)88-24)38-43(65)51(73)58(80)52(74)44(38)66/h3-18,37-60,87-90H,1-2H3/b31-19-,31-23-,32-20+,32-24-,33-21+,33-25-,34-22+,34-26+,35-27+,35-28-,36-29-,36-30+.
What are the key properties of 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene?
7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene has a molecular weight of 1315.11 g/mol, XLogP of 9.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(1-methylimidazol-2-yl)-2,12,17,27-tetrakis(2,3,4,5,6-pentafluorocyclohexyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 102449208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).