4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine

C36H14F6N4 — CID 58479833

IUPAC4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine
SMILESFc1nc(-c2c3ccccc3c(-c3nc(F)c(F)c(F)n3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)nc(F)c1F
InChIInChI=1S/C36H14F6N4/c37-29-31(39)43-35(44-32(29)40)27-18-8-3-4-9-19(18)28(36-45-33(41)30(38)34(42)46-36)25-14-22-21(13-24(25)27)20-11-5-10-17-16-7-2-1-6-15(16)12-23(22)26(17)20/h1-14H
InChIKeyXIDHLTVUTDWRNX-UHFFFAOYSA-N
MW616.52 g/mol
LogP9.70
Rot. Bonds2

About 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine

4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine (PubChem CID 58479833) has the molecular formula C36H14F6N4 and a molecular weight of 616.52 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine.

Molecular Properties

Compound Name4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine
PubChem CID58479833
Molecular FormulaC36H14F6N4
Molecular Weight616.52 g/mol
Exact Mass616.11
IUPAC Name4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine
SMILESFc1nc(-c2c3ccccc3c(-c3nc(F)c(F)c(F)n3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)nc(F)c1F
InChIInChI=1S/C36H14F6N4/c37-29-31(39)43-35(44-32(29)40)27-18-8-3-4-9-19(18)28(36-45-33(41)30(38)34(42)46-36)25-14-22-21(13-24(25)27)20-11-5-10-17-16-7-2-1-6-15(16)12-23(22)26(17)20/h1-14H
InChIKeyXIDHLTVUTDWRNX-UHFFFAOYSA-N
XLogP9.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.52
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine?
The IUPAC name of 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine (CID 58479833) is 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine.
What is the SMILES notation for 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine?
The canonical SMILES for 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine is Fc1nc(-c2c3ccccc3c(-c3nc(F)c(F)c(F)n3)c3cc4c(cc23)-c2cccc3c2c-4cc2ccccc23)nc(F)c1F.
What is the InChIKey of 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine?
The InChIKey is XIDHLTVUTDWRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F6N4/c37-29-31(39)43-35(44-32(29)40)27-18-8-3-4-9-19(18)28(36-45-33(41)30(38)34(42)46-36)25-14-22-21(13-24(25)27)20-11-5-10-17-16-7-2-1-6-15(16)12-23(22)26(17)20/h1-14H.
What are the key properties of 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine?
4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine has a molecular weight of 616.52 g/mol, XLogP of 9.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-[5-(4,5,6-trifluoropyrimidin-2-yl)-12-heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]pyrimidine is sourced from PubChem (CID 58479833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).