7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one

C33H18F6N4O2 — CID 136683356

IUPAC7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
SMILESO=C1Oc2cc3ccc([nH]3)c(-c3ccc(C(F)(F)F)cc3)c3nc(cc4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c1n2)C=C3
InChIInChI=1S/C33H18F6N4O2/c34-32(35,36)19-5-1-17(2-6-19)28-24-12-9-21(40-24)15-22-10-14-26(41-22)29(18-3-7-20(8-4-18)33(37,38)39)30-31(44)45-27(43-30)16-23-11-13-25(28)42-23/h1-16,41-42H/b21-15-,22-15-,23-16-,27-16+,28-24-,28-25-,29-26-,30-29-
InChIKeyZSZINHQFUXDASJ-JSPZPCOASA-N
MW616.52 g/mol
LogP9.08
Rot. Bonds2

About 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one

7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one (PubChem CID 136683356) has the molecular formula C33H18F6N4O2 and a molecular weight of 616.52 g/mol. Its IUPAC name is 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one.

Molecular Properties

Compound Name7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
PubChem CID136683356
Molecular FormulaC33H18F6N4O2
Molecular Weight616.52 g/mol
Exact Mass616.13
IUPAC Name7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one
SMILESO=C1Oc2cc3ccc([nH]3)c(-c3ccc(C(F)(F)F)cc3)c3nc(cc4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c1n2)C=C3
InChIInChI=1S/C33H18F6N4O2/c34-32(35,36)19-5-1-17(2-6-19)28-24-12-9-21(40-24)15-22-10-14-26(41-22)29(18-3-7-20(8-4-18)33(37,38)39)30-31(44)45-27(43-30)16-23-11-13-25(28)42-23/h1-16,41-42H/b21-15-,22-15-,23-16-,27-16+,28-24-,28-25-,29-26-,30-29-
InChIKeyZSZINHQFUXDASJ-JSPZPCOASA-N
XLogP9.08
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one with MolForge

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
15,20-bis(4-tert-butylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136744608
4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 137086267
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
10,20-diphenyl-21,23-dihydroporphyrin-5-carbaldehyde
CID 135415239
10,20-diphenyl-15-(trifluoromethyl)-21,22-dihydroporphyrin
CID 11497978

Frequently Asked Questions

What is the IUPAC name of 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The IUPAC name of 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one (CID 136683356) is 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one.
What is the SMILES notation for 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The canonical SMILES for 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one is O=C1Oc2cc3ccc([nH]3)c(-c3ccc(C(F)(F)F)cc3)c3nc(cc4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c1n2)C=C3.
What is the InChIKey of 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
The InChIKey is ZSZINHQFUXDASJ-JSPZPCOASA-N. The full InChI is InChI=1S/C33H18F6N4O2/c34-32(35,36)19-5-1-17(2-6-19)28-24-12-9-21(40-24)15-22-10-14-26(41-22)29(18-3-7-20(8-4-18)33(37,38)39)30-31(44)45-27(43-30)16-23-11-13-25(28)42-23/h1-16,41-42H/b21-15-,22-15-,23-16-,27-16+,28-24-,28-25-,29-26-,30-29-.
What are the key properties of 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one?
7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one has a molecular weight of 616.52 g/mol, XLogP of 9.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[4-(trifluoromethyl)phenyl]-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaen-5-one is sourced from PubChem (CID 136683356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).