2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile

C32H16N4S — CID 140769262

IUPAC2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2c3ccccc3c(-c3cc(C#N)ccn3)c3cc4sc5ccccc5c4cc23)c1
InChIInChI=1S/C32H16N4S/c1-34-20-11-13-36-28(15-20)31-22-7-2-3-8-23(22)32(27-14-19(18-33)10-12-35-27)26-17-30-24(16-25(26)31)21-6-4-5-9-29(21)37-30/h2-17H
InChIKeyNWDJSTICURNGGX-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.91
Rot. Bonds2

About 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile

2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile (PubChem CID 140769262) has the molecular formula C32H16N4S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile.

Molecular Properties

Compound Name2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile
PubChem CID140769262
Molecular FormulaC32H16N4S
Molecular Weight488.58 g/mol
Exact Mass488.11
IUPAC Name2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2c3ccccc3c(-c3cc(C#N)ccn3)c3cc4sc5ccccc5c4cc23)c1
InChIInChI=1S/C32H16N4S/c1-34-20-11-13-36-28(15-20)31-22-7-2-3-8-23(22)32(27-14-19(18-33)10-12-35-27)26-17-30-24(16-25(26)31)21-6-4-5-9-29(21)37-30/h2-17H
InChIKeyNWDJSTICURNGGX-UHFFFAOYSA-N
XLogP8.91
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.91
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'}

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Related Compounds

2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
CID 140769539
2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 140768978
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397435
2-[4-[14-[4-[(2E,4Z)-5-amino-3-cyanopenta-2,4-dienyl]phenyl]-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]phenyl]pyridine-4-carbonitrile
CID 144925174
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
2-[7-(4-isocyano-2-pyridinyl)-9-phenylcarbazol-2-yl]pyridine-4-carbonitrile
CID 140769226
2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
CID 140769156
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705
2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
CID 140769444
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533
2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675
9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140822672

Frequently Asked Questions

What is the IUPAC name of 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile?
The IUPAC name of 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile (CID 140769262) is 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile.
What is the SMILES notation for 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile?
The canonical SMILES for 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile is [C-]#[N+]c1ccnc(-c2c3ccccc3c(-c3cc(C#N)ccn3)c3cc4sc5ccccc5c4cc23)c1.
What is the InChIKey of 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile?
The InChIKey is NWDJSTICURNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4S/c1-34-20-11-13-36-28(15-20)31-22-7-2-3-8-23(22)32(27-14-19(18-33)10-12-35-27)26-17-30-24(16-25(26)31)21-6-4-5-9-29(21)37-30/h2-17H.
What are the key properties of 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile?
2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile has a molecular weight of 488.58 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[21-(4-isocyano-2-pyridinyl)-10-thiapentacyclo[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-4-carbonitrile is sourced from PubChem (CID 140769262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).