9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C38H20F2N4 — CID 89308848

IUPAC9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESFc1ccc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H20F2N4/c39-23-7-11-25(12-8-23)43-29-3-1-17-41-37(29)35-27-15-5-22-20-32-36(28-16-6-21(19-31(35)43)33(27)34(22)28)38-30(4-2-18-42-38)44(32)26-13-9-24(40)10-14-26/h1-20H
InChIKeyBEHPHNHOITVPED-UHFFFAOYSA-N
MW570.60 g/mol
LogP9.85
Rot. Bonds2

About 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 89308848) has the molecular formula C38H20F2N4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID89308848
Molecular FormulaC38H20F2N4
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESFc1ccc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2ccc(F)cc2)cc1
InChIInChI=1S/C38H20F2N4/c39-23-7-11-25(12-8-23)43-29-3-1-17-41-37(29)35-27-15-5-22-20-32-36(28-16-6-21(19-31(35)43)33(27)34(22)28)38-30(4-2-18-42-38)44(32)26-13-9-24(40)10-14-26/h1-20H
InChIKeyBEHPHNHOITVPED-UHFFFAOYSA-N
XLogP9.85
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 89308848) is 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is Fc1ccc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2ccc(F)cc2)cc1.
What is the InChIKey of 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is BEHPHNHOITVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F2N4/c39-23-7-11-25(12-8-23)43-29-3-1-17-41-37(29)35-27-15-5-22-20-32-36(28-16-6-21(19-31(35)43)33(27)34(22)28)38-30(4-2-18-42-38)44(32)26-13-9-24(40)10-14-26/h1-20H.
What are the key properties of 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 570.60 g/mol, XLogP of 9.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(4-fluorophenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 89308848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).