9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene

C66H10Cl4F30N6 — CID 139262099

IUPAC9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6nc2C(Cl)=C6Cl)C=C5)C(Cl)=C4Cl)C=C3)c(F)c1F
InChIInChI=1S/C66H10Cl4F30N6/c67-29-30(68)64-21(27-41(79)53(91)61(99)54(92)42(27)80)15-7-3-11(103-15)18(24-35(73)47(85)58(96)48(86)36(24)74)12-4-8-16(104-12)22(28-43(81)55(93)62(100)56(94)44(28)82)66-32(70)31(69)65(106-66)20(26-39(77)51(89)60(98)52(90)40(26)78)14-6-2-10(102-14)17(23-33(71)45(83)57(95)46(84)34(23)72)9-1-5-13(101-9)19(63(29)105-64)25-37(75)49(87)59(97)50(88)38(25)76/h1-8,101,104H/b17-9-,17-10-,18-11-,18-12-,19-13+,20-14+,21-15+,22-16+,63-19-,64-21-,65-20-,66-22-
InChIKeyZCISDXNXWALUHC-UUWPADEUSA-N
MW1598.60 g/mol
LogP23.10
Rot. Bonds6

About 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene

9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene (PubChem CID 139262099) has the molecular formula C66H10Cl4F30N6 and a molecular weight of 1598.60 g/mol. Its IUPAC name is 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene.

Molecular Properties

Compound Name9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
PubChem CID139262099
Molecular FormulaC66H10Cl4F30N6
Molecular Weight1598.60 g/mol
Exact Mass1595.92
IUPAC Name9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6nc2C(Cl)=C6Cl)C=C5)C(Cl)=C4Cl)C=C3)c(F)c1F
InChIInChI=1S/C66H10Cl4F30N6/c67-29-30(68)64-21(27-41(79)53(91)61(99)54(92)42(27)80)15-7-3-11(103-15)18(24-35(73)47(85)58(96)48(86)36(24)74)12-4-8-16(104-12)22(28-43(81)55(93)62(100)56(94)44(28)82)66-32(70)31(69)65(106-66)20(26-39(77)51(89)60(98)52(90)40(26)78)14-6-2-10(102-14)17(23-33(71)45(83)57(95)46(84)34(23)72)9-1-5-13(101-9)19(63(29)105-64)25-37(75)49(87)59(97)50(88)38(25)76/h1-8,101,104H/b17-9-,17-10-,18-11-,18-12-,19-13+,20-14+,21-15+,22-16+,63-19-,64-21-,65-20-,66-22-
InChIKeyZCISDXNXWALUHC-UUWPADEUSA-N
XLogP23.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.60
LogP ≤ 523.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene with MolForge

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Related Compounds

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(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
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(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-phenyl)-porphyrin
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5,10,15-tris(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
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5,15-bis(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
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10-(2,3,4,5,6-pentafluorophenyl)-5,15-bis(2,3,5,6-tetrafluorophenyl)-22,23-dihydro-21H-corrin
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(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-phenyl)-porphyrin
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5,10,15-tris(2,3,4,5-tetrafluorophenyl)-22,23-dihydro-21H-corrin
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Frequently Asked Questions

What is the IUPAC name of 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?
The IUPAC name of 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene (CID 139262099) is 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene.
What is the SMILES notation for 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?
The canonical SMILES for 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6nc2C(Cl)=C6Cl)C=C5)C(Cl)=C4Cl)C=C3)c(F)c1F.
What is the InChIKey of 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?
The InChIKey is ZCISDXNXWALUHC-UUWPADEUSA-N. The full InChI is InChI=1S/C66H10Cl4F30N6/c67-29-30(68)64-21(27-41(79)53(91)61(99)54(92)42(27)80)15-7-3-11(103-15)18(24-35(73)47(85)58(96)48(86)36(24)74)12-4-8-16(104-12)22(28-43(81)55(93)62(100)56(94)44(28)82)66-32(70)31(69)65(106-66)20(26-39(77)51(89)60(98)52(90)40(26)78)14-6-2-10(102-14)17(23-33(71)45(83)57(95)46(84)34(23)72)9-1-5-13(101-9)19(63(29)105-64)25-37(75)49(87)59(97)50(88)38(25)76/h1-8,101,104H/b17-9-,17-10-,18-11-,18-12-,19-13+,20-14+,21-15+,22-16+,63-19-,64-21-,65-20-,66-22-.
What are the key properties of 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene?
9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene has a molecular weight of 1598.60 g/mol, XLogP of 23.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,24,25-tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-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(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene is sourced from PubChem (CID 139262099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).