4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile

C43H26N6S — CID 163843445

IUPAC4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile
SMILESN#Cc1cncc(-c2cccc(-c3cc4sc5cc(-c6cccc(C7=CC8C(C#N)C8NC7)n6)c6ccccc6c5c4c4ccccc34)n2)c1
InChIInChI=1S/C43H26N6S/c44-19-24-15-25(22-46-21-24)35-11-5-13-37(48-35)31-17-39-41(29-9-3-1-7-27(29)31)42-30-10-4-2-8-28(30)32(18-40(42)50-39)38-14-6-12-36(49-38)26-16-33-34(20-45)43(33)47-23-26/h1-18,21-22,33-34,43,47H,23H2
InChIKeyOOAVUYYOMYPWDU-UHFFFAOYSA-N
MW658.79 g/mol
LogP9.54
Rot. Bonds4

About 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile

4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile (PubChem CID 163843445) has the molecular formula C43H26N6S and a molecular weight of 658.79 g/mol. Its IUPAC name is 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile.

Molecular Properties

Compound Name4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile
PubChem CID163843445
Molecular FormulaC43H26N6S
Molecular Weight658.79 g/mol
Exact Mass658.19
IUPAC Name4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile
SMILESN#Cc1cncc(-c2cccc(-c3cc4sc5cc(-c6cccc(C7=CC8C(C#N)C8NC7)n6)c6ccccc6c5c4c4ccccc34)n2)c1
InChIInChI=1S/C43H26N6S/c44-19-24-15-25(22-46-21-24)35-11-5-13-37(48-35)31-17-39-41(29-9-3-1-7-27(29)31)42-30-10-4-2-8-28(30)32(18-40(42)50-39)38-14-6-12-36(49-38)26-16-33-34(20-45)43(33)47-23-26/h1-18,21-22,33-34,43,47H,23H2
InChIKeyOOAVUYYOMYPWDU-UHFFFAOYSA-N
XLogP9.54
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile with MolForge

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Related Compounds

5-(6-naphtho[2,1-b][1]benzofuran-5-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397923
5-(6-dibenzothiophen-3-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397385
5-[6-[8-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]dibenzothiophen-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 118397758
5-[6-[4-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]naphthalen-1-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 140769229
5-[6-(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)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397208
5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397898
5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 140769287
5-[6-(7,7-diphenylbenzo[c]fluoren-5-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397667
5-[6-(7,7,9-triphenylbenzo[c]fluoren-5-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118398141
5-(6-fluoro-2-pyridinyl)pyridine-3-carbonitrile
CID 71303551
5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
CID 144924620
5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 118397708

Frequently Asked Questions

What is the IUPAC name of 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile?
The IUPAC name of 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile (CID 163843445) is 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile.
What is the SMILES notation for 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile?
The canonical SMILES for 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile is N#Cc1cncc(-c2cccc(-c3cc4sc5cc(-c6cccc(C7=CC8C(C#N)C8NC7)n6)c6ccccc6c5c4c4ccccc34)n2)c1.
What is the InChIKey of 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile?
The InChIKey is OOAVUYYOMYPWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N6S/c44-19-24-15-25(22-46-21-24)35-11-5-13-37(48-35)31-17-39-41(29-9-3-1-7-27(29)31)42-30-10-4-2-8-28(30)32(18-40(42)50-39)38-14-6-12-36(49-38)26-16-33-34(20-45)43(33)47-23-26/h1-18,21-22,33-34,43,47H,23H2.
What are the key properties of 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile?
4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile has a molecular weight of 658.79 g/mol, XLogP of 9.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[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]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile is sourced from PubChem (CID 163843445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).