4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile

C61H38N4O2 — CID 90142430

IUPAC4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(C#N)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38N4O2/c1-61(2)51-34-54(65(41-28-23-38(36-63)24-29-41)53-18-10-16-49-46-13-6-8-20-56(46)67-60(49)53)44-11-3-4-14-47(44)57(51)50-31-25-39-33-42(30-32-43(39)58(50)61)64(40-26-21-37(35-62)22-27-40)52-17-9-15-48-45-12-5-7-19-55(45)66-59(48)52/h3-34H,1-2H3
InChIKeyPEKJOBVQZHGBIA-UHFFFAOYSA-N
MW859.00 g/mol
LogP16.78
Rot. Bonds6

About 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile

4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile (PubChem CID 90142430) has the molecular formula C61H38N4O2 and a molecular weight of 859.00 g/mol. Its IUPAC name is 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
PubChem CID90142430
Molecular FormulaC61H38N4O2
Molecular Weight859.00 g/mol
Exact Mass858.30
IUPAC Name4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(C#N)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4ccccc45)ccc3c21
InChIInChI=1S/C61H38N4O2/c1-61(2)51-34-54(65(41-28-23-38(36-63)24-29-41)53-18-10-16-49-46-13-6-8-20-56(46)67-60(49)53)44-11-3-4-14-47(44)57(51)50-31-25-39-33-42(30-32-43(39)58(50)61)64(40-26-21-37(35-62)22-27-40)52-17-9-15-48-45-12-5-7-19-55(45)66-59(48)52/h3-34H,1-2H3
InChIKeyPEKJOBVQZHGBIA-UHFFFAOYSA-N
XLogP16.78
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-9,17-diamine
CID 90142431
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)dibenzofuran-4-amine
CID 121431509
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N-(3-methylphenyl)dibenzofuran-4-amine
CID 90140402
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
N-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)dibenzofuran-4-amine
CID 121431567
N,N-bis(5,5,15,15-tetramethyl-21-hexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-1(24),2(14),3,6,8,10,12,16,18,20,22-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,15,15-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,15,15-tetramethyl-21-hexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(24),2(14),3,5(13),6,8,10,16,18,20,22-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-7-hexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-7-hexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5(10),6,8,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine;N,N-bis(12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)dibenzofuran-4-amine
CID 159406658
9-N,18-N-di(dibenzofuran-4-yl)-12,12,15,15-tetramethyl-9-N,18-N-bis(4-trimethylsilylphenyl)hexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-9,18-diamine
CID 140758762
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503
9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(2-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine;9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(3-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine;9-N',17-N'-di(dibenzofuran-4-yl)-9-N',17-N'-bis(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-9',17'-diamine
CID 159414247

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile?
The IUPAC name of 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile (CID 90142430) is 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile.
What is the SMILES notation for 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile?
The canonical SMILES for 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile is CC1(C)c2cc(N(c3ccc(C#N)cc3)c3cccc4c3oc3ccccc34)c3ccccc3c2-c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4ccccc45)ccc3c21.
What is the InChIKey of 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile?
The InChIKey is PEKJOBVQZHGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4O2/c1-61(2)51-34-54(65(41-28-23-38(36-63)24-29-41)53-18-10-16-49-46-13-6-8-20-56(46)67-60(49)53)44-11-3-4-14-47(44)57(51)50-31-25-39-33-42(30-32-43(39)58(50)61)64(40-26-21-37(35-62)22-27-40)52-17-9-15-48-45-12-5-7-19-55(45)66-59(48)52/h3-34H,1-2H3.
What are the key properties of 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile?
4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile has a molecular weight of 859.00 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile is sourced from PubChem (CID 90142430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).