2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile

C48H27N7 — CID 118397792

IUPAC2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6cc(C#N)ccn6)nc5)cc3n4-c3ccccc3)cn2)c1
InChIInChI=1S/C48H27N7/c49-26-30-18-20-51-43(22-30)41-16-14-32(28-53-41)39-24-45-47(37-12-6-4-10-35(37)39)48-38-13-7-5-11-36(38)40(25-46(48)55(45)34-8-2-1-3-9-34)33-15-17-42(54-29-33)44-23-31(27-50)19-21-52-44/h1-25,28-29H
InChIKeyUMLSDZMHGBCQMQ-UHFFFAOYSA-N
MW701.79 g/mol
LogP11.08
Rot. Bonds5

About 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile

2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile (PubChem CID 118397792) has the molecular formula C48H27N7 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile
PubChem CID118397792
Molecular FormulaC48H27N7
Molecular Weight701.79 g/mol
Exact Mass701.23
IUPAC Name2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6cc(C#N)ccn6)nc5)cc3n4-c3ccccc3)cn2)c1
InChIInChI=1S/C48H27N7/c49-26-30-18-20-51-43(22-30)41-16-14-32(28-53-41)39-24-45-47(37-12-6-4-10-35(37)39)48-38-13-7-5-11-36(38)40(25-46(48)55(45)34-8-2-1-3-9-34)33-15-17-42(54-29-33)44-23-31(27-50)19-21-52-44/h1-25,28-29H
InChIKeyUMLSDZMHGBCQMQ-UHFFFAOYSA-N
XLogP11.08
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[5-(7-phenylbenzo[c]carbazol-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397522
2-[3-(7-phenylbenzo[c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 118397516
2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 126542247
2-[5-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397550
7-phenyl-5,9-bis(6-pyridin-2-yl-3-pyridinyl)benzo[c]carbazole
CID 141295897
2-(7-phenylbenzo[c]carbazol-10-yl)pyridine-4-carbonitrile
CID 118397617
2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397873
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397435
4-(5,7-diphenylbenzo[g]carbazol-9-yl)pyridine-2-carbonitrile
CID 118397508
2-[5-(5,7,7-triphenylbenzo[g]fluoren-9-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397955
5-[4-[5-[4-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[g]carbazol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397694
2-[7-(4-isocyano-2-pyridinyl)-9-phenylcarbazol-2-yl]pyridine-4-carbonitrile
CID 140769226

Frequently Asked Questions

What is the IUPAC name of 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile (CID 118397792) is 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6cc(C#N)ccn6)nc5)cc3n4-c3ccccc3)cn2)c1.
What is the InChIKey of 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile?
The InChIKey is UMLSDZMHGBCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7/c49-26-30-18-20-51-43(22-30)41-16-14-32(28-53-41)39-24-45-47(37-12-6-4-10-35(37)39)48-38-13-7-5-11-36(38)40(25-46(48)55(45)34-8-2-1-3-9-34)33-15-17-42(54-29-33)44-23-31(27-50)19-21-52-44/h1-25,28-29H.
What are the key properties of 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile?
2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 701.79 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-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]-2-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118397792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).