9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile

C55H39N3O2 — CID 155360784

IUPAC9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C)c6ccccc6C)ccc5cc4c2cc13)c1ccccc1C
InChIInChI=1S/C55H39N3O2/c1-33-13-5-9-17-48(33)57(49-18-10-6-14-34(49)2)41-23-21-37-27-43-45-31-46-44-28-38-22-24-42(58(50-19-11-7-15-35(50)3)51-20-12-8-16-36(51)4)26-40(38)30-53(44)60-55(46)47(32-56)54(45)59-52(43)29-39(37)25-41/h5-31H,1-4H3
InChIKeyHSAJYBYLNKNWDQ-UHFFFAOYSA-N
MW773.94 g/mol
LogP15.84
Rot. Bonds6

About 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile

9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile (PubChem CID 155360784) has the molecular formula C55H39N3O2 and a molecular weight of 773.94 g/mol. Its IUPAC name is 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile.

Molecular Properties

Compound Name9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
PubChem CID155360784
Molecular FormulaC55H39N3O2
Molecular Weight773.94 g/mol
Exact Mass773.30
IUPAC Name9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
SMILESCc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C)c6ccccc6C)ccc5cc4c2cc13)c1ccccc1C
InChIInChI=1S/C55H39N3O2/c1-33-13-5-9-17-48(33)57(49-18-10-6-14-34(49)2)41-23-21-37-27-43-45-31-46-44-28-38-22-24-42(58(50-19-11-7-15-35(50)3)51-20-12-8-16-36(51)4)26-40(38)30-53(44)60-55(46)47(32-56)54(45)59-52(43)29-39(37)25-41/h5-31H,1-4H3
InChIKeyHSAJYBYLNKNWDQ-UHFFFAOYSA-N
XLogP15.84
TPSA56.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile 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

9,23-bis(N-dibenzofuran-4-yl-2-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360008
9,23-bis(2-tert-butyl-N-(2-tert-butylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155361462
9,23-bis(N-phenylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360779
9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile
CID 155360757
9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155360729
9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile
CID 155360883
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(2-methyl-4-phenylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362655
8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile
CID 155362341
9,23-bis(N-(6-phenyldibenzofuran-4-yl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile
CID 155362873
8-N,23-N-bis(2,5-dimethylphenyl)-8-N,23-N-bis(2-methylphenyl)-15-phenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 148580448
9-N,23-N-bis(2-methylphenyl)-9-N,23-N-bis(2-methyl-5-phenylphenyl)-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-tridecaene-9,23-diamine
CID 155360892
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-dinaphthalen-1-yl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155359646

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The IUPAC name of 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile (CID 155360784) is 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile.
What is the SMILES notation for 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The canonical SMILES for 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile is Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C)c6ccccc6C)ccc5cc4c2cc13)c1ccccc1C.
What is the InChIKey of 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
The InChIKey is HSAJYBYLNKNWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3O2/c1-33-13-5-9-17-48(33)57(49-18-10-6-14-34(49)2)41-23-21-37-27-43-45-31-46-44-28-38-22-24-42(58(50-19-11-7-15-35(50)3)51-20-12-8-16-36(51)4)26-40(38)30-53(44)60-55(46)47(32-56)54(45)59-52(43)29-39(37)25-41/h5-31H,1-4H3.
What are the key properties of 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile?
9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile has a molecular weight of 773.94 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(2-methyl-N-(2-methylphenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-16-carbonitrile is sourced from PubChem (CID 155360784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).