2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile

C44H24N4O — CID 140769347

IUPAC2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2cccc(-c3cc4oc5cc(-c6cccc(-c7cc(C#N)ccn7)c6)c6ccccc6c5c4c4ccccc34)c2)c1
InChIInChI=1S/C44H24N4O/c1-46-32-17-19-48-40(23-32)31-11-7-9-29(22-31)38-25-42-44(36-15-5-3-13-34(36)38)43-35-14-4-2-12-33(35)37(24-41(43)49-42)28-8-6-10-30(21-28)39-20-27(26-45)16-18-47-39/h2-25H
InChIKeyHWMISPKTCPIGAA-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.77
Rot. Bonds4

About 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile

2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile (PubChem CID 140769347) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile
PubChem CID140769347
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2cccc(-c3cc4oc5cc(-c6cccc(-c7cc(C#N)ccn7)c6)c6ccccc6c5c4c4ccccc34)c2)c1
InChIInChI=1S/C44H24N4O/c1-46-32-17-19-48-40(23-32)31-11-7-9-29(22-31)38-25-42-44(36-15-5-3-13-34(36)38)43-35-14-4-2-12-33(35)37(24-41(43)49-42)28-8-6-10-30(21-28)39-20-27(26-45)16-18-47-39/h2-25H
InChIKeyHWMISPKTCPIGAA-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'}

Analyze 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile with MolForge

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Related Compounds

2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
CID 140769444
2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile
CID 118398063
2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533
2-[7-(4-isocyano-2-pyridinyl)-9-phenylcarbazol-2-yl]pyridine-4-carbonitrile
CID 140769226
2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
CID 140769539
2-[3-(7-phenylbenzo[c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 118397516
2-(8-phenyldibenzofuran-2-yl)pyridine-4-carbonitrile
CID 118397985
2-[5-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397550
2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
CID 140769156
2-[3-(2-carbazol-9-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146543414
2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 140768978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile?
The IUPAC name of 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile (CID 140769347) is 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile.
What is the SMILES notation for 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile?
The canonical SMILES for 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile is [C-]#[N+]c1ccnc(-c2cccc(-c3cc4oc5cc(-c6cccc(-c7cc(C#N)ccn7)c6)c6ccccc6c5c4c4ccccc34)c2)c1.
What is the InChIKey of 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile?
The InChIKey is HWMISPKTCPIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-32-17-19-48-40(23-32)31-11-7-9-29(22-31)38-25-42-44(36-15-5-3-13-34(36)38)43-35-14-4-2-12-33(35)37(24-41(43)49-42)28-8-6-10-30(21-28)39-20-27(26-45)16-18-47-39/h2-25H.
What are the key properties of 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile?
2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-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 2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-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-4-carbonitrile is sourced from PubChem (CID 140769347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).