2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

C40H29N3S — CID 142289934

IUPAC2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
SMILESCn1c2ccccc2c2c3c(ccc21)c1ccccc1c1sc2ccccc2c13.[H]/N=C(\c1ccccc1)c1ccccc1N
InChIInChI=1S/C27H17NS.C13H12N2/c1-28-21-12-6-4-10-19(21)24-22(28)15-14-17-16-8-2-3-9-18(16)27-26(25(17)24)20-11-5-7-13-23(20)29-27;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h2-15H,1H3;1-9,15H,14H2/b;15-13+
InChIKeyMKDMUTXZSCJIEO-JVLKQMMTSA-N
MW583.76 g/mol
LogP10.69
Rot. Bonds2

About 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 142289934) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
PubChem CID142289934
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
SMILESCn1c2ccccc2c2c3c(ccc21)c1ccccc1c1sc2ccccc2c13.[H]/N=C(\c1ccccc1)c1ccccc1N
InChIInChI=1S/C27H17NS.C13H12N2/c1-28-21-12-6-4-10-19(21)24-22(28)15-14-17-16-8-2-3-9-18(16)27-26(25(17)24)20-11-5-7-13-23(20)29-27;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h2-15H,1H3;1-9,15H,14H2/b;15-13+
InChIKeyMKDMUTXZSCJIEO-JVLKQMMTSA-N
XLogP10.69
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene;2-(4-phenylbenzenecarboximidoyl)aniline
CID 142289868
ethane;9-methyl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;2-(3-phenylbenzenecarboximidoyl)aniline
CID 142290020
(Z)-3-imino-1,3-diphenylprop-1-en-1-amine;25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene
CID 142289991
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 89095733
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
21-methyl-9,18-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-methyl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-methyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;18-methyl-21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;21-methyl-18-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 163847974
5-methyl-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 144782003
2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
CID 121291545
2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 135232303

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The IUPAC name of 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (CID 142289934) is 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is Cn1c2ccccc2c2c3c(ccc21)c1ccccc1c1sc2ccccc2c13.[H]/N=C(\c1ccccc1)c1ccccc1N.
What is the InChIKey of 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The InChIKey is MKDMUTXZSCJIEO-JVLKQMMTSA-N. The full InChI is InChI=1S/C27H17NS.C13H12N2/c1-28-21-12-6-4-10-19(21)24-22(28)15-14-17-16-8-2-3-9-18(16)27-26(25(17)24)20-11-5-7-13-23(20)29-27;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h2-15H,1H3;1-9,15H,14H2/b;15-13+.
What are the key properties of 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 583.76 g/mol, XLogP of 10.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)aniline;21-methyl-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 142289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).