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

C48H39N3S — CID 142290020

IUPACethane;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
SMILESCC.Cn1c2ccccc2c2c3ccc4ccccc4c3c3c4ccccc4sc3c21.[H]/N=C(/c1cccc(-c2ccccc2)c1)c1ccccc1N
InChIInChI=1S/C27H17NS.C19H16N2.C2H6/c1-28-21-12-6-4-10-18(21)24-20-15-14-16-8-2-3-9-17(16)23(20)25-19-11-5-7-13-22(19)29-27(25)26(24)28;20-18-12-5-4-11-17(18)19(21)16-10-6-9-15(13-16)14-7-2-1-3-8-14;1-2/h2-15H,1H3;1-13,21H,20H2;1-2H3/b;21-19-;
InChIKeyWQQAMUNPBVWSKB-VLHJBBBSSA-N
MW689.93 g/mol
LogP13.38
Rot. Bonds3

About 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

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 (PubChem CID 142290020) has the molecular formula C48H39N3S and a molecular weight of 689.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142290020
Molecular FormulaC48H39N3S
Molecular Weight689.93 g/mol
Exact Mass689.29
IUPAC Nameethane;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
SMILESCC.Cn1c2ccccc2c2c3ccc4ccccc4c3c3c4ccccc4sc3c21.[H]/N=C(/c1cccc(-c2ccccc2)c1)c1ccccc1N
InChIInChI=1S/C27H17NS.C19H16N2.C2H6/c1-28-21-12-6-4-10-18(21)24-20-15-14-16-8-2-3-9-17(16)23(20)25-19-11-5-7-13-22(19)29-27(25)26(24)28;20-18-12-5-4-11-17(18)19(21)16-10-6-9-15(13-16)14-7-2-1-3-8-14;1-2/h2-15H,1H3;1-13,21H,20H2;1-2H3/b;21-19-;
InChIKeyWQQAMUNPBVWSKB-VLHJBBBSSA-N
XLogP13.38
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 513.38
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

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
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
(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
N-[(18,21-dithia-9-azaheptacyclo[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-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
CID 144876662
24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 166976197
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719
(Z)-N-([1]benzothiolo[2,3-a]carbazol-12-yl)-1-phenyl-2-(3-phenylphenyl)ethane-1,2-diimine
CID 118449434
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359106
12-(3-phenanthren-3-ylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359061
14-methyl-12-phenyl-9-thia-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 176615448
9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-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;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 159762734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cn1c2ccccc2c2c3ccc4ccccc4c3c3c4ccccc4sc3c21.[H]/N=C(/c1cccc(-c2ccccc2)c1)c1ccccc1N.
What is the InChIKey of 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?
The InChIKey is WQQAMUNPBVWSKB-VLHJBBBSSA-N. The full InChI is InChI=1S/C27H17NS.C19H16N2.C2H6/c1-28-21-12-6-4-10-18(21)24-20-15-14-16-8-2-3-9-17(16)23(20)25-19-11-5-7-13-22(19)29-27(25)26(24)28;20-18-12-5-4-11-17(18)19(21)16-10-6-9-15(13-16)14-7-2-1-3-8-14;1-2/h2-15H,1H3;1-13,21H,20H2;1-2H3/b;21-19-;.
What are the key properties of 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?
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 has a molecular weight of 689.93 g/mol, XLogP of 13.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142290020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).