(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

C42H31N3S — CID 142289991

IUPAC(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
SMILESCn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(/C=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17NS.C15H14N2/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;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h2-15H,1H3;1-11,16H,17H2/b;15-11-,16-14-
InChIKeyXTFXREQPOUEFPV-YUDJFVQHSA-N
MW609.80 g/mol
LogP11.06
Rot. Bonds3

About (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

(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 (PubChem CID 142289991) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142289991
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name(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
SMILESCn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(/C=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17NS.C15H14N2/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;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h2-15H,1H3;1-11,16H,17H2/b;15-11-,16-14-
InChIKeyXTFXREQPOUEFPV-YUDJFVQHSA-N
XLogP11.06
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
(Z)-3-imino-3-phenyl-1-[3-(4-phenyl-4,25-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.019,24]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]prop-1-en-1-amine
CID 142289839
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
benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine
CID 142293873
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
(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
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
CID 142356882
benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
CID 163273098
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine;toluene
CID 145412712
N-prop-2-enylidene-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-14-carboximidamide
CID 163914218

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c2ccccc2c2c3ccc4c(ccc5sc6ccccc6c54)c3ccc21.[H]/N=C(/C=C(\N)c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XTFXREQPOUEFPV-YUDJFVQHSA-N. The full InChI is InChI=1S/C27H17NS.C15H14N2/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;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h2-15H,1H3;1-11,16H,17H2/b;15-11-,16-14-.
What are the key properties of (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?
(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 has a molecular weight of 609.80 g/mol, XLogP of 11.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142289991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).