4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile

C44H24N4O — CID 140769307

IUPAC4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccnc(C#N)c5)cc4)c4cc5oc6ccccc6c5cc34)cc2)ccn1
InChIInChI=1S/C44H24N4O/c1-46-42-23-32(19-21-48-42)28-12-16-29(17-13-28)43-35-7-2-3-8-36(35)44(30-14-10-27(11-15-30)31-18-20-47-33(22-31)26-45)39-25-41-37(24-38(39)43)34-6-4-5-9-40(34)49-41/h2-25H
InChIKeyBSKJLHVWEYEPID-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.77
Rot. Bonds4

About 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile

4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 140769307) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile
PubChem CID140769307
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccnc(C#N)c5)cc4)c4cc5oc6ccccc6c5cc34)cc2)ccn1
InChIInChI=1S/C44H24N4O/c1-46-42-23-32(19-21-48-42)28-12-16-29(17-13-28)43-35-7-2-3-8-36(35)44(30-14-10-27(11-15-30)31-18-20-47-33(22-31)26-45)39-25-41-37(24-38(39)43)34-6-4-5-9-40(34)49-41/h2-25H
InChIKeyBSKJLHVWEYEPID-UHFFFAOYSA-N
XLogP11.77
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-[6-[14-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118398220
4-(8-phenyldibenzofuran-2-yl)pyridine-2-carbonitrile
CID 118397912
4-[4-[15'-[4-(2-isocyano-4-pyridinyl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]phenyl]pyridine-2-carbonitrile
CID 140769436
4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
CID 118397821
4-[15'-(2-isocyano-4-pyridinyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-yl]pyridine-2-carbonitrile
CID 140769244
4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile
CID 140769432
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyridine-2-carbonitrile
CID 118398135
4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 140769354
5-[21-(5-isocyano-3-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]pyridine-3-carbonitrile
CID 140769149
4-[3-(12-phenyltetracen-5-yl)phenyl]pyridine-2-carbonitrile
CID 118397252
4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651

Frequently Asked Questions

What is the IUPAC name of 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile (CID 140769307) is 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccnc(C#N)c5)cc4)c4cc5oc6ccccc6c5cc34)cc2)ccn1.
What is the InChIKey of 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is BSKJLHVWEYEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-42-23-32(19-21-48-42)28-12-16-29(17-13-28)43-35-7-2-3-8-36(35)44(30-14-10-27(11-15-30)31-18-20-47-33(22-31)26-45)39-25-41-37(24-38(39)43)34-6-4-5-9-40(34)49-41/h2-25H.
What are the key properties of 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile?
4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[21-[4-(2-isocyano-4-pyridinyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-14-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).