buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine

C58H56N2 — CID 142898320

IUPACbuta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine
SMILESC=C.C=C(C)NC.C=CC=C.CCc1c2c3cccc4cccc(c2c(-c2ccccc2)c2c5cccc6c(-c7ccccc7)ccc(c12)c65)c43.CN(C)c1ccccc1
InChIInChI=1S/C40H26.C8H11N.C4H9N.C4H6.C2H4/c1-2-27-37-30-19-9-16-25-17-10-20-31(34(25)30)39(37)35(26-14-7-4-8-15-26)40-32-21-11-18-29-28(24-12-5-3-6-13-24)22-23-33(36(29)32)38(27)40;1-9(2)8-6-4-3-5-7-8;1-4(2)5-3;1-3-4-2;1-2/h3-23H,2H2,1H3;3-7H,1-2H3;5H,1H2,2-3H3;3-4H,1-2H2;1-2H2
InChIKeyVIIFCKZDPPIUOH-UHFFFAOYSA-N
MW781.10 g/mol
LogP16.03
Rot. Bonds6

About buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine

buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine (PubChem CID 142898320) has the molecular formula C58H56N2 and a molecular weight of 781.10 g/mol. Its IUPAC name is buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine.

Molecular Properties

Compound Namebuta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine
PubChem CID142898320
Molecular FormulaC58H56N2
Molecular Weight781.10 g/mol
Exact Mass780.44
IUPAC Namebuta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine
SMILESC=C.C=C(C)NC.C=CC=C.CCc1c2c3cccc4cccc(c2c(-c2ccccc2)c2c5cccc6c(-c7ccccc7)ccc(c12)c65)c43.CN(C)c1ccccc1
InChIInChI=1S/C40H26.C8H11N.C4H9N.C4H6.C2H4/c1-2-27-37-30-19-9-16-25-17-10-20-31(34(25)30)39(37)35(26-14-7-4-8-15-26)40-32-21-11-18-29-28(24-12-5-3-6-13-24)22-23-33(36(29)32)38(27)40;1-9(2)8-6-4-3-5-7-8;1-4(2)5-3;1-3-4-2;1-2/h3-23H,2H2,1H3;3-7H,1-2H3;5H,1H2,2-3H3;3-4H,1-2H2;1-2H2
InChIKeyVIIFCKZDPPIUOH-UHFFFAOYSA-N
XLogP16.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.10
LogP ≤ 516.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine with MolForge

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Related Compounds

8-(7,12-diethyl-9,10-diphenylbenzo[k]fluoranthen-3-yl)-3,15-diethyl-22-(7-ethyl-8,9-diphenyl-10-prop-1-en-2-ylfluoranthen-3-yl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene
CID 152909121
bis(1-(2,2-diphenylethenyl)-4-methylbenzene);bis(8-[4-(2,2-diphenylethenyl)phenyl]-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaene)
CID 159085112
CID 102085627
CID 102085627
4-[15-(4-ethenylphenyl)-3-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaenyl]-N,N-diphenylaniline
CID 58731404
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850
9,24,36-tris(4-methoxyphenyl)tridecacyclo[20.18.2.22,5.16,10.126,30.03,18.04,15.019,41.023,37.025,35.038,42.014,44.034,43]hexatetraconta-1(40),2(46),3(18),4(15),5(45),6,8,10,12,14(44),16,19(41),20,22(42),23,25(35),26,28,30(43),31,33,36,38-tricosaene
CID 147141731
N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine
CID 88948267
10,26-dinaphthalen-1-yl-3,19-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(29),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25,27-pentadecaene
CID 123976899
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269
4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline
CID 58731426

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine?
The IUPAC name of buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine (CID 142898320) is buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine.
What is the SMILES notation for buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine?
The canonical SMILES for buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine is C=C.C=C(C)NC.C=CC=C.CCc1c2c3cccc4cccc(c2c(-c2ccccc2)c2c5cccc6c(-c7ccccc7)ccc(c12)c65)c43.CN(C)c1ccccc1.
What is the InChIKey of buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine?
The InChIKey is VIIFCKZDPPIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26.C8H11N.C4H9N.C4H6.C2H4/c1-2-27-37-30-19-9-16-25-17-10-20-31(34(25)30)39(37)35(26-14-7-4-8-15-26)40-32-21-11-18-29-28(24-12-5-3-6-13-24)22-23-33(36(29)32)38(27)40;1-9(2)8-6-4-3-5-7-8;1-4(2)5-3;1-3-4-2;1-2/h3-23H,2H2,1H3;3-7H,1-2H3;5H,1H2,2-3H3;3-4H,1-2H2;1-2H2.
What are the key properties of buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine?
buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine has a molecular weight of 781.10 g/mol, XLogP of 16.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N,N-dimethylaniline;ethene;3-ethyl-8,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17,19,21(25),22-tridecaene;N-methylprop-1-en-2-amine is sourced from PubChem (CID 142898320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).