7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine

C30H10F4N8 — CID 58013015

IUPAC7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12
InChIInChI=1S/C30H10F4N8/c1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25/h3-12H/b41-27-,42-28+
InChIKeyDMXCWMPEFQNUDR-AHXYGMTFSA-N
MW558.46 g/mol
LogP6.12
Rot. Bonds2

About 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine

7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine (PubChem CID 58013015) has the molecular formula C30H10F4N8 and a molecular weight of 558.46 g/mol. Its IUPAC name is 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine.

Molecular Properties

Compound Name7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine
PubChem CID58013015
Molecular FormulaC30H10F4N8
Molecular Weight558.46 g/mol
Exact Mass558.10
IUPAC Name7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12
InChIInChI=1S/C30H10F4N8/c1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25/h3-12H/b41-27-,42-28+
InChIKeyDMXCWMPEFQNUDR-AHXYGMTFSA-N
XLogP6.12
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine?
The IUPAC name of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine (CID 58013015) is 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine.
What is the SMILES notation for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine?
The canonical SMILES for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine is [C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12.
What is the InChIKey of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine?
The InChIKey is DMXCWMPEFQNUDR-AHXYGMTFSA-N. The full InChI is InChI=1S/C30H10F4N8/c1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25/h3-12H/b41-27-,42-28+.
What are the key properties of 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine?
7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine has a molecular weight of 558.46 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine is sourced from PubChem (CID 58013015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).