(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

C47H32N4 — CID 142289839

IUPAC(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
SMILES[H]/N=C(/C=C(\N)c1cccc(-n2c3ccccc3c3c4ccc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4ccc32)c1)c1ccccc1
InChIInChI=1S/C47H32N4/c48-40(30-12-3-1-4-13-30)29-41(49)32-14-11-17-34(28-32)50-43-21-10-8-19-39(43)46-37-24-22-31-23-25-38-35-18-7-9-20-42(35)51(33-15-5-2-6-16-33)47(38)45(31)36(37)26-27-44(46)50/h1-29,48H,49H2/b41-29-,48-40-
InChIKeyDVDLKZHDCVSSNO-DNPPDDOASA-N
MW652.80 g/mol
LogP11.55
Rot. Bonds5

About (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

(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 (PubChem CID 142289839) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142289839
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name(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
SMILES[H]/N=C(/C=C(\N)c1cccc(-n2c3ccccc3c3c4ccc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4ccc32)c1)c1ccccc1
InChIInChI=1S/C47H32N4/c48-40(30-12-3-1-4-13-30)29-41(49)32-14-11-17-34(28-32)50-43-21-10-8-19-39(43)46-37-24-22-31-23-25-38-35-18-7-9-20-42(35)51(33-15-5-2-6-16-33)47(38)45(31)36(37)26-27-44(46)50/h1-29,48H,49H2/b41-29-,48-40-
InChIKeyDVDLKZHDCVSSNO-DNPPDDOASA-N
XLogP11.55
TPSA59.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.55
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-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 with MolForge

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Related Compounds

25-(3-carbazol-9-ylphenyl)-12-phenyl-12,25-diazaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.019,24]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),19,21,23,27-tridecaene
CID 142290041
9,15-diphenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 122464932
(Z)-1-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-(2H-pyridin-1-yl)ethenamine
CID 144549180
5-[3-[11-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917462
(Z)-N'-methylidene-1,3-diphenylprop-2-ene-1,3-diimine;10-(3-methylphenyl)-1-N,3-diphenylpyrrolo[3,2-a]carbazole-1,2-diamine;toluene
CID 144645907
(Z)-3-imino-1,3-diphenylprop-1-en-1-amine;6-(3-methylphenyl)-1,2,3,4,9-pentakis-phenylcarbazole
CID 145077194
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
5-phenyl-11-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-b]carbazole
CID 58038298
5-(3-carbazol-9-ylphenyl)-11-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]indolo[3,2-b]carbazole
CID 88917500

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/C=C(\N)c1cccc(-n2c3ccccc3c3c4ccc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4ccc32)c1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is DVDLKZHDCVSSNO-DNPPDDOASA-N. The full InChI is InChI=1S/C47H32N4/c48-40(30-12-3-1-4-13-30)29-41(49)32-14-11-17-34(28-32)50-43-21-10-8-19-39(43)46-37-24-22-31-23-25-38-35-18-7-9-20-42(35)51(33-15-5-2-6-16-33)47(38)45(31)36(37)26-27-44(46)50/h1-29,48H,49H2/b41-29-,48-40-.
What are the key properties of (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?
(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 has a molecular weight of 652.80 g/mol, XLogP of 11.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142289839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).