12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene

C42H26F2N4 — CID 137274511

IUPAC12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
SMILESFc1ccc(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)cc1
InChIInChI=1S/C42H26F2N4/c43-27-13-9-25(10-14-27)41-37-21-17-33(45-37)29-5-1-2-6-30(29)34-18-22-38(46-34)42(26-11-15-28(44)16-12-26)40-24-20-36(48-40)32-8-4-3-7-31(32)35-19-23-39(41)47-35/h1-24,45,48H/b33-29-,34-30-,35-31+,36-32-,41-37-,41-39+,42-38-,42-40-
InChIKeyVXUGBHLLNOXSQZ-JQABTYSDSA-N
MW624.69 g/mol
LogP5.54
Rot. Bonds2

About 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene

12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene (PubChem CID 137274511) has the molecular formula C42H26F2N4 and a molecular weight of 624.69 g/mol. Its IUPAC name is 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene.

Molecular Properties

Compound Name12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
PubChem CID137274511
Molecular FormulaC42H26F2N4
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC Name12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
SMILESFc1ccc(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)cc1
InChIInChI=1S/C42H26F2N4/c43-27-13-9-25(10-14-27)41-37-21-17-33(45-37)29-5-1-2-6-30(29)34-18-22-38(46-34)42(26-11-15-28(44)16-12-26)40-24-20-36(48-40)32-8-4-3-7-31(32)35-19-23-39(41)47-35/h1-24,45,48H/b33-29-,34-30-,35-31+,36-32-,41-37-,41-39+,42-38-,42-40-
InChIKeyVXUGBHLLNOXSQZ-JQABTYSDSA-N
XLogP5.54
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The IUPAC name of 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene (CID 137274511) is 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene.
What is the SMILES notation for 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The canonical SMILES for 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene is Fc1ccc(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3ccc(F)cc3)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)cc1.
What is the InChIKey of 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The InChIKey is VXUGBHLLNOXSQZ-JQABTYSDSA-N. The full InChI is InChI=1S/C42H26F2N4/c43-27-13-9-25(10-14-27)41-37-21-17-33(45-37)29-5-1-2-6-30(29)34-18-22-38(46-34)42(26-11-15-28(44)16-12-26)40-24-20-36(48-40)32-8-4-3-7-31(32)35-19-23-39(41)47-35/h1-24,45,48H/b33-29-,34-30-,35-31+,36-32-,41-37-,41-39+,42-38-,42-40-.
What are the key properties of 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene has a molecular weight of 624.69 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene is sourced from PubChem (CID 137274511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).