4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate

C72H94F12N2O11P2 — CID 139190570

IUPAC4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate
SMILESC1#CCOCc2cc3cc(c2)OCCOCCOCCOc2cc(cc(c2)OCCOCCOCCO3)COCC#C1.CC(C)(C)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O
InChIInChI=1S/C40H54N2.C32H38O10.2F6P.H2O/c1-37(2,3)33-21-29(22-34(25-33)38(4,5)6)27-41-17-13-31(14-18-41)32-15-19-42(20-16-32)28-30-23-35(39(7,8)9)26-36(24-30)40(10,11)12;1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;2*1-7(2,3,4,5)6;/h13-26H,27-28H2,1-12H3;19-24H,5-18,25-26H2;;;1H2/q+2;;2*-1;
InChIKeyQKJBVXRWPCBFHB-UHFFFAOYSA-N
MW1453.47 g/mol
LogP18.19
Rot. Bonds5

About 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate

4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate (PubChem CID 139190570) has the molecular formula C72H94F12N2O11P2 and a molecular weight of 1453.47 g/mol. Its IUPAC name is 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate.

Molecular Properties

Compound Name4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate
PubChem CID139190570
Molecular FormulaC72H94F12N2O11P2
Molecular Weight1453.47 g/mol
Exact Mass1452.61
IUPAC Name4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate
SMILESC1#CCOCc2cc3cc(c2)OCCOCCOCCOc2cc(cc(c2)OCCOCCOCCO3)COCC#C1.CC(C)(C)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O
InChIInChI=1S/C40H54N2.C32H38O10.2F6P.H2O/c1-37(2,3)33-21-29(22-34(25-33)38(4,5)6)27-41-17-13-31(14-18-41)32-15-19-42(20-16-32)28-30-23-35(39(7,8)9)26-36(24-30)40(10,11)12;1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;2*1-7(2,3,4,5)6;/h13-26H,27-28H2,1-12H3;19-24H,5-18,25-26H2;;;1H2/q+2;;2*-1;
InChIKeyQKJBVXRWPCBFHB-UHFFFAOYSA-N
XLogP18.19
TPSA131.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.47
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate with MolForge

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Related Compounds

4-[3,5-Bis(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-[4-[3,5-bis(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-pyridinyl]pyridine
CID 132565560
4,4'-Bis[[3'',5''-bis[3''',5'''-bis(benzyloxy)]benzyloxy]phenylethyl]-2,2'-b ipyridine
CID 60083047
1-[(3,5-Dimethoxyphenyl)methyl]-4-[1-[(3-fluoro-5-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061304
1-[(3,5-Dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 134501684
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 134502028
1,3-Difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-3-(2-methylpropyl)benzene;2,4-dimethoxy-1-(2-methylpropyl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-(2-methylpropyl)-4-pentoxybenzene);3-propan-2-ylpyridine;1,2,3-trimethoxy-5-(2-methylpropyl)benzene
CID 159689452
4-(25,26,27,28-Tetrapropoxy-17-pyridin-4-yl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)pyridine
CID 102423315
4-(3,5-Diheptoxyphenyl)-2-[4-(3,5-diheptoxyphenyl)-2-pyridinyl]pyridine
CID 132565557
45,52-Dibutoxy-7,26-ditert-butyl-3,11,22,30-tetraoxanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5,7,9(52),13(51),14,16,18,20(46),24(45),25,27,32,34,36,39,41,43,47,49-icosaene;1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139038833
Bis(propan-2-one);1-[(3,4,5-trimethoxyphenyl)methyl]-4-[1-[(3,4,5-trimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate
CID 139039157
4,9,14,19,24,26,28,30,32,34-Decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139041236
bis(acetonitrile);(12E)-5,20,27,30,33,36,39,42,45,48,51,54-dodecaoxaoctacyclo[22.17.13.26,9.216,19.13,40.122,26.08,12.013,17]hexaconta-1(41),2,6,8,12,16,18,22,24,26(56),40(55),57,59-tridecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139041873

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate?
The IUPAC name of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate (CID 139190570) is 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate.
What is the SMILES notation for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate?
The canonical SMILES for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate is C1#CCOCc2cc3cc(c2)OCCOCCOCCOc2cc(cc(c2)OCCOCCOCCO3)COCC#C1.CC(C)(C)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.
What is the InChIKey of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate?
The InChIKey is QKJBVXRWPCBFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2.C32H38O10.2F6P.H2O/c1-37(2,3)33-21-29(22-34(25-33)38(4,5)6)27-41-17-13-31(14-18-41)32-15-19-42(20-16-32)28-30-23-35(39(7,8)9)26-36(24-30)40(10,11)12;1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;2*1-7(2,3,4,5)6;/h13-26H,27-28H2,1-12H3;19-24H,5-18,25-26H2;;;1H2/q+2;;2*-1;.
What are the key properties of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate?
4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate has a molecular weight of 1453.47 g/mol, XLogP of 18.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;1-[(3,5-ditert-butylphenyl)methyl]-4-[1-[(3,5-ditert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;dihexafluorophosphate;hydrate is sourced from PubChem (CID 139190570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).