8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene

C42H20F4 — CID 58309419

IUPAC8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene
SMILESFc1cccc(F)c1-c1ccc2c(c1)c1cccc3c4cc5c6ccc(-c7c(F)cccc7F)cc6c6cccc(c4cc2c13)c65
InChIInChI=1S/C42H20F4/c43-35-9-3-10-36(44)39(35)21-13-15-23-29(17-21)25-5-1-7-27-31-19-34-24-16-14-22(40-37(45)11-4-12-38(40)46)18-30(24)26-6-2-8-28(42(26)34)32(31)20-33(23)41(25)27/h1-20H
InChIKeyCYJFSTJCQLZHRZ-UHFFFAOYSA-N
MW600.61 g/mol
LogP12.52
Rot. Bonds2

About 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene

8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene (PubChem CID 58309419) has the molecular formula C42H20F4 and a molecular weight of 600.61 g/mol. Its IUPAC name is 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene.

Molecular Properties

Compound Name8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene
PubChem CID58309419
Molecular FormulaC42H20F4
Molecular Weight600.61 g/mol
Exact Mass600.15
IUPAC Name8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene
SMILESFc1cccc(F)c1-c1ccc2c(c1)c1cccc3c4cc5c6ccc(-c7c(F)cccc7F)cc6c6cccc(c4cc2c13)c65
InChIInChI=1S/C42H20F4/c43-35-9-3-10-36(44)39(35)21-13-15-23-29(17-21)25-5-1-7-27-31-19-34-24-16-14-22(40-37(45)11-4-12-38(40)46)18-30(24)26-6-2-8-28(42(26)34)32(31)20-33(23)41(25)27/h1-20H
InChIKeyCYJFSTJCQLZHRZ-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene?
The IUPAC name of 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene (CID 58309419) is 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene.
What is the SMILES notation for 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene?
The canonical SMILES for 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene is Fc1cccc(F)c1-c1ccc2c(c1)c1cccc3c4cc5c6ccc(-c7c(F)cccc7F)cc6c6cccc(c4cc2c13)c65.
What is the InChIKey of 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene?
The InChIKey is CYJFSTJCQLZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F4/c43-35-9-3-10-36(44)39(35)21-13-15-23-29(17-21)25-5-1-7-27-31-19-34-24-16-14-22(40-37(45)11-4-12-38(40)46)18-30(24)26-6-2-8-28(42(26)34)32(31)20-33(23)41(25)27/h1-20H.
What are the key properties of 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene?
8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene has a molecular weight of 600.61 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene is sourced from PubChem (CID 58309419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).