5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene

C42H22F2N4 — CID 163899333

IUPAC5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene
SMILESFc1ccc(-c2c3nc4c5cccc6cccc(c=4[nH]c3c(-c3ccc(F)cc3)c3nc4c7cccc8cccc(c=4[nH]c23)c87)c65)cc1
InChIInChI=1S/C42H22F2N4/c43-25-17-13-23(14-18-25)33-39-40(46-36-28-10-2-6-21-5-1-9-27(31(21)28)35(36)45-39)34(24-15-19-26(44)20-16-24)42-41(33)47-37-29-11-3-7-22-8-4-12-30(32(22)29)38(37)48-42/h1-20,45,48H
InChIKeyLNQHHEZCAXYTLQ-UHFFFAOYSA-N
MW620.66 g/mol
LogP10.55
Rot. Bonds2

About 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene

5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene (PubChem CID 163899333) has the molecular formula C42H22F2N4 and a molecular weight of 620.66 g/mol. Its IUPAC name is 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene.

Molecular Properties

Compound Name5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene
PubChem CID163899333
Molecular FormulaC42H22F2N4
Molecular Weight620.66 g/mol
Exact Mass620.18
IUPAC Name5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene
SMILESFc1ccc(-c2c3nc4c5cccc6cccc(c=4[nH]c3c(-c3ccc(F)cc3)c3nc4c7cccc8cccc(c=4[nH]c23)c87)c65)cc1
InChIInChI=1S/C42H22F2N4/c43-25-17-13-23(14-18-25)33-39-40(46-36-28-10-2-6-21-5-1-9-27(31(21)28)35(36)45-39)34(24-15-19-26(44)20-16-24)42-41(33)47-37-29-11-3-7-22-8-4-12-30(32(22)29)38(37)48-42/h1-20,45,48H
InChIKeyLNQHHEZCAXYTLQ-UHFFFAOYSA-N
XLogP10.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene?
The IUPAC name of 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene (CID 163899333) is 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene.
What is the SMILES notation for 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene?
The canonical SMILES for 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene is Fc1ccc(-c2c3nc4c5cccc6cccc(c=4[nH]c3c(-c3ccc(F)cc3)c3nc4c7cccc8cccc(c=4[nH]c23)c87)c65)cc1.
What is the InChIKey of 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene?
The InChIKey is LNQHHEZCAXYTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F2N4/c43-25-17-13-23(14-18-25)33-39-40(46-36-28-10-2-6-21-5-1-9-27(31(21)28)35(36)45-39)34(24-15-19-26(44)20-16-24)42-41(33)47-37-29-11-3-7-22-8-4-12-30(32(22)29)38(37)48-42/h1-20,45,48H.
What are the key properties of 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene?
5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene has a molecular weight of 620.66 g/mol, XLogP of 10.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-bis(4-fluorophenyl)-3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2(24),3,5,8(18),9,11,13(34),14,16,19,21,25,27,29(33),30-hexadecaene is sourced from PubChem (CID 163899333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).