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

C46H33N3S — CID 142289868

IUPAC25-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
SMILESCn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(\c1ccc(-c2ccccc2)cc1)c1ccccc1N
InChIInChI=1S/C27H17NS.C19H16N2/c1-28-22-8-4-2-6-20(22)26-18-10-11-19-17(16(18)12-14-23(26)28)13-15-25-27(19)21-7-3-5-9-24(21)29-25;20-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h2-15H,1H3;1-13,21H,20H2/b;21-19+
InChIKeyPMPXKMXTPHKCJJ-VWWQOWLSSA-N
MW659.86 g/mol
LogP12.36
Rot. Bonds3

About 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

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 (PubChem CID 142289868) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-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
PubChem CID142289868
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name25-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
SMILESCn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(\c1ccc(-c2ccccc2)cc1)c1ccccc1N
InChIInChI=1S/C27H17NS.C19H16N2/c1-28-22-8-4-2-6-20(22)26-18-10-11-19-17(16(18)12-14-23(26)28)13-15-25-27(19)21-7-3-5-9-24(21)29-25;20-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h2-15H,1H3;1-13,21H,20H2/b;21-19+
InChIKeyPMPXKMXTPHKCJJ-VWWQOWLSSA-N
XLogP12.36
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 512.36
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'}

Analyze 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 with MolForge

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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
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
(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
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
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268
14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170420827
2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519445
(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431
benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
CID 163273098
2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565
N'-[(Z)-3-phenyl-1-[4-(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-tridecaen-25-yl)phenyl]prop-1-enyl]benzenecarboximidamide
CID 142289850
(2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(\c1ccc(-c2ccccc2)cc1)c1ccccc1N.
What is the InChIKey of 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?
The InChIKey is PMPXKMXTPHKCJJ-VWWQOWLSSA-N. The full InChI is InChI=1S/C27H17NS.C19H16N2/c1-28-22-8-4-2-6-20(22)26-18-10-11-19-17(16(18)12-14-23(26)28)13-15-25-27(19)21-7-3-5-9-24(21)29-25;20-18-9-5-4-8-17(18)19(21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h2-15H,1H3;1-13,21H,20H2/b;21-19+.
What are the key properties of 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?
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 has a molecular weight of 659.86 g/mol, XLogP of 12.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).