4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane

C28H20F2N4 — CID 145133212

IUPAC4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
SMILESCC.Fc1ccc2c(c1)c1nc3ccccc3n1c1ccc(F)cc1c1nc3ccccc3n21
InChIInChI=1S/C26H14F2N4.C2H6/c27-15-10-12-22-17(13-15)25-29-19-5-1-3-7-23(19)31(25)21-11-9-16(28)14-18(21)26-30-20-6-2-4-8-24(20)32(22)26;1-2/h1-14H;1-2H3
InChIKeyJUPZUOWYAZDOSV-UHFFFAOYSA-N
MW450.49 g/mol
LogP7.46
Rot. Bonds

About 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane

4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane (PubChem CID 145133212) has the molecular formula C28H20F2N4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane.

Molecular Properties

Compound Name4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
PubChem CID145133212
Molecular FormulaC28H20F2N4
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
SMILESCC.Fc1ccc2c(c1)c1nc3ccccc3n1c1ccc(F)cc1c1nc3ccccc3n21
InChIInChI=1S/C26H14F2N4.C2H6/c27-15-10-12-22-17(13-15)25-29-19-5-1-3-7-23(19)31(25)21-11-9-16(28)14-18(21)26-30-20-6-2-4-8-24(20)32(22)26;1-2/h1-14H;1-2H3
InChIKeyJUPZUOWYAZDOSV-UHFFFAOYSA-N
XLogP7.46
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane with MolForge

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Related Compounds

10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
CID 158880912
CID 158880912
CID 153277945
CID 153277945
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
CID 146722032
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 58037906
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227

Frequently Asked Questions

What is the IUPAC name of 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane?
The IUPAC name of 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane (CID 145133212) is 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane.
What is the SMILES notation for 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane?
The canonical SMILES for 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane is CC.Fc1ccc2c(c1)c1nc3ccccc3n1c1ccc(F)cc1c1nc3ccccc3n21.
What is the InChIKey of 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane?
The InChIKey is JUPZUOWYAZDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N4.C2H6/c27-15-10-12-22-17(13-15)25-29-19-5-1-3-7-23(19)31(25)21-11-9-16(28)14-18(21)26-30-20-6-2-4-8-24(20)32(22)26;1-2/h1-14H;1-2H3.
What are the key properties of 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane?
4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane has a molecular weight of 450.49 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane is sourced from PubChem (CID 145133212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).