2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile

C46H32N4O — CID 156554741

IUPAC2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile
SMILESN#Cc1ccccc1N(C1=CC=CCC1)c1ccc2c(c1)=CC1Oc3cc4cc(N(c5ccccc5)c5ccccc5C#N)ccc4cc3C1C=2
InChIInChI=1S/C46H32N4O/c47-29-33-11-7-9-17-43(33)49(37-13-3-1-4-14-37)39-21-19-31-25-41-42-26-32-20-22-40(24-36(32)28-46(42)51-45(41)27-35(31)23-39)50(38-15-5-2-6-16-38)44-18-10-8-12-34(44)30-48/h1-5,7-15,17-28,42,46H,6,16H2
InChIKeyUYNLHGFFTXEKPU-UHFFFAOYSA-N
MW656.79 g/mol
LogP9.54
Rot. Bonds6

About 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile

2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile (PubChem CID 156554741) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile.

Molecular Properties

Compound Name2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile
PubChem CID156554741
Molecular FormulaC46H32N4O
Molecular Weight656.79 g/mol
Exact Mass656.26
IUPAC Name2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile
SMILESN#Cc1ccccc1N(C1=CC=CCC1)c1ccc2c(c1)=CC1Oc3cc4cc(N(c5ccccc5)c5ccccc5C#N)ccc4cc3C1C=2
InChIInChI=1S/C46H32N4O/c47-29-33-11-7-9-17-43(33)49(37-13-3-1-4-14-37)39-21-19-31-25-41-42-26-32-20-22-40(24-36(32)28-46(42)51-45(41)27-35(31)23-39)50(38-15-5-2-6-16-38)44-18-10-8-12-34(44)30-48/h1-5,7-15,17-28,42,46H,6,16H2
InChIKeyUYNLHGFFTXEKPU-UHFFFAOYSA-N
XLogP9.54
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile with MolForge

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Related Compounds

2-(N-[23-(N-(2-cyanophenyl)anilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]anilino)benzonitrile
CID 155360200
8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine
CID 155041092
2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
CID 157175807
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
N-cyclohexa-1,3-dien-1-yl-N-dibenzofuran-1-yl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 170395559
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
12-N-cyclohexa-1,3-dien-1-yl-6-N,6-N,12-N-triphenyl-3,4-dihydrochrysene-6,12-diamine
CID 89065106
N-cyclohexa-1,3-dien-1-yl-N-(4-methylphenyl)naphthalen-1-amine
CID 129170977
2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile
CID 137494424
2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
CID 142424805
N-cyclohexa-1,3-dien-1-yl-3-ethyl-2-(2-methylnaphthalen-1-yl)-N-phenylaniline;propane
CID 144919698
N-cyclohexa-1,3-dien-1-yl-N,11-diphenylbenzo[a]carbazol-1-amine
CID 155034554

Frequently Asked Questions

What is the IUPAC name of 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile?
The IUPAC name of 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile (CID 156554741) is 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile.
What is the SMILES notation for 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile?
The canonical SMILES for 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile is N#Cc1ccccc1N(C1=CC=CCC1)c1ccc2c(c1)=CC1Oc3cc4cc(N(c5ccccc5)c5ccccc5C#N)ccc4cc3C1C=2.
What is the InChIKey of 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile?
The InChIKey is UYNLHGFFTXEKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O/c47-29-33-11-7-9-17-43(33)49(37-13-3-1-4-14-37)39-21-19-31-25-41-42-26-32-20-22-40(24-36(32)28-46(42)51-45(41)27-35(31)23-39)50(38-15-5-2-6-16-38)44-18-10-8-12-34(44)30-48/h1-5,7-15,17-28,42,46H,6,16H2.
What are the key properties of 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile?
2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile has a molecular weight of 656.79 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[17-(N-(2-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaen-7-yl]-cyclohexa-1,3-dien-1-ylamino]benzonitrile is sourced from PubChem (CID 156554741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).