1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene

C65H42F6N4O11 — CID 139051991

IUPAC1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCOCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(c1ccccc1)C4=O)C(=O)N(c1ccccc1)C3=O.OC(C(F)(F)F)C(F)(F)F.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C46H30N4O10.C16H10.C3H2F6O/c51-39-27-11-15-31-37-32(44(56)49(43(31)55)25-7-3-1-4-8-25)16-12-28(35(27)37)40(52)47(39)19-21-59-23-24-60-22-20-48-41(53)29-13-17-33-38-34(18-14-30(36(29)38)42(48)54)46(58)50(45(33)57)26-9-5-2-6-10-26;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;4-2(5,6)1(10)3(7,8)9/h1-18H,19-24H2;1-10H;1,10H
InChIKeyDAVWDIAWAGAEEZ-UHFFFAOYSA-N
MW1169.06 g/mol
LogP11.58
Rot. Bonds11

About 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene

1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene (PubChem CID 139051991) has the molecular formula C65H42F6N4O11 and a molecular weight of 1169.06 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene
PubChem CID139051991
Molecular FormulaC65H42F6N4O11
Molecular Weight1169.06 g/mol
Exact Mass1168.28
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCOCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(c1ccccc1)C4=O)C(=O)N(c1ccccc1)C3=O.OC(C(F)(F)F)C(F)(F)F.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C46H30N4O10.C16H10.C3H2F6O/c51-39-27-11-15-31-37-32(44(56)49(43(31)55)25-7-3-1-4-8-25)16-12-28(35(27)37)40(52)47(39)19-21-59-23-24-60-22-20-48-41(53)29-13-17-33-38-34(18-14-30(36(29)38)42(48)54)46(58)50(45(33)57)26-9-5-2-6-10-26;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;4-2(5,6)1(10)3(7,8)9/h1-18H,19-24H2;1-10H;1,10H
InChIKeyDAVWDIAWAGAEEZ-UHFFFAOYSA-N
XLogP11.58
TPSA188.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.06
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene (CID 139051991) is 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene is O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCOCCN1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(c1ccccc1)C4=O)C(=O)N(c1ccccc1)C3=O.OC(C(F)(F)F)C(F)(F)F.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene?
The InChIKey is DAVWDIAWAGAEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4O10.C16H10.C3H2F6O/c51-39-27-11-15-31-37-32(44(56)49(43(31)55)25-7-3-1-4-8-25)16-12-28(35(27)37)40(52)47(39)19-21-59-23-24-60-22-20-48-41(53)29-13-17-33-38-34(18-14-30(36(29)38)42(48)54)46(58)50(45(33)57)26-9-5-2-6-10-26;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;4-2(5,6)1(10)3(7,8)9/h1-18H,19-24H2;1-10H;1,10H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene?
1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene has a molecular weight of 1169.06 g/mol, XLogP of 11.58, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-ol;6-phenyl-13-[2-[2-[2-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;pyrene is sourced from PubChem (CID 139051991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).