3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile

C50H31N3O2 — CID 155299689

IUPAC3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
SMILESCC12C=CC=CC1N(c1ccccc1-c1cc(C#N)ccc1-n1c3ccccc3c3c4c(ccc31)oc1ccccc14)c1ccc3oc4ccccc4c3c12
InChIInChI=1S/C50H31N3O2/c1-50-27-11-10-20-45(50)53(40-24-26-44-48(49(40)50)34-15-5-9-19-42(34)55-44)36-16-6-2-12-31(36)35-28-30(29-51)21-22-38(35)52-37-17-7-3-13-32(37)46-39(52)23-25-43-47(46)33-14-4-8-18-41(33)54-43/h2-28,45H,1H3
InChIKeyCEELFFKLZBRXQC-UHFFFAOYSA-N
MW705.82 g/mol
LogP13.03
Rot. Bonds3

About 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile

3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (PubChem CID 155299689) has the molecular formula C50H31N3O2 and a molecular weight of 705.82 g/mol. Its IUPAC name is 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
PubChem CID155299689
Molecular FormulaC50H31N3O2
Molecular Weight705.82 g/mol
Exact Mass705.24
IUPAC Name3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
SMILESCC12C=CC=CC1N(c1ccccc1-c1cc(C#N)ccc1-n1c3ccccc3c3c4c(ccc31)oc1ccccc14)c1ccc3oc4ccccc4c3c12
InChIInChI=1S/C50H31N3O2/c1-50-27-11-10-20-45(50)53(40-24-26-44-48(49(40)50)34-15-5-9-19-42(34)55-44)36-16-6-2-12-31(36)35-28-30(29-51)21-22-38(35)52-37-17-7-3-13-32(37)46-39(52)23-25-43-47(46)33-14-4-8-18-41(33)54-43/h2-28,45H,1H3
InChIKeyCEELFFKLZBRXQC-UHFFFAOYSA-N
XLogP13.03
TPSA58.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile with MolForge

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Related Compounds

4-carbazol-9-yl-3-[5-methyl-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 155299361
9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
CID 167280750
4-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyridine-2-carbonitrile
CID 146542739
14-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140794108
4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]benzonitrile
CID 129300231
3-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]-4-carbazol-9-ylbenzonitrile
CID 129300202
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
4-[3-[2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146542821
2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129290941
9-[8-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzoselenophen-2-yl]carbazole-3-carbonitrile
CID 140822892
4-(24-dibenzofuran-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl)-4b-methyl-9-phenyl-8aH-carbazole
CID 118860879
3-(2-carbazol-9-ylphenyl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 129291095

Frequently Asked Questions

What is the IUPAC name of 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?
The IUPAC name of 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile (CID 155299689) is 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile.
What is the SMILES notation for 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?
The canonical SMILES for 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is CC12C=CC=CC1N(c1ccccc1-c1cc(C#N)ccc1-n1c3ccccc3c3c4c(ccc31)oc1ccccc14)c1ccc3oc4ccccc4c3c12.
What is the InChIKey of 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?
The InChIKey is CEELFFKLZBRXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O2/c1-50-27-11-10-20-45(50)53(40-24-26-44-48(49(40)50)34-15-5-9-19-42(34)55-44)36-16-6-2-12-31(36)35-28-30(29-51)21-22-38(35)52-37-17-7-3-13-32(37)46-39(52)23-25-43-47(46)33-14-4-8-18-41(33)54-43/h2-28,45H,1H3.
What are the key properties of 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile?
3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile has a molecular weight of 705.82 g/mol, XLogP of 13.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile is sourced from PubChem (CID 155299689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).