buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene

C87H76N2 — CID 143856157

IUPACbuta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC=C.CC.CC.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6c6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C74H50N2.C5H8.C4H6.2C2H6/c1-5-17-51(18-6-1)53-29-33-55(34-30-53)57-37-41-61(42-38-57)75(59-21-9-3-10-22-59)63-45-47-69-71(49-63)65-25-13-15-27-67(65)74-70-48-46-64(50-72(70)66-26-14-16-28-68(66)73(69)74)76(60-23-11-4-12-24-60)62-43-39-58(40-44-62)56-35-31-54(32-36-56)52-19-7-2-8-20-52;1-3-5-4-2;1-3-4-2;2*1-2/h1-50H;3-5H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b;5-4-;;;
InChIKeyGFCXSYXKRKXNRD-HUIVKAEKSA-N
MW1149.58 g/mol
LogP26.22
Rot. Bonds12

About buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene

buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene (PubChem CID 143856157) has the molecular formula C87H76N2 and a molecular weight of 1149.58 g/mol. Its IUPAC name is buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Namebuta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene
PubChem CID143856157
Molecular FormulaC87H76N2
Molecular Weight1149.58 g/mol
Exact Mass1148.60
IUPAC Namebuta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC=C.CC.CC.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6c6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C74H50N2.C5H8.C4H6.2C2H6/c1-5-17-51(18-6-1)53-29-33-55(34-30-53)57-37-41-61(42-38-57)75(59-21-9-3-10-22-59)63-45-47-69-71(49-63)65-25-13-15-27-67(65)74-70-48-46-64(50-72(70)66-26-14-16-28-68(66)73(69)74)76(60-23-11-4-12-24-60)62-43-39-58(40-44-62)56-35-31-54(32-36-56)52-19-7-2-8-20-52;1-3-5-4-2;1-3-4-2;2*1-2/h1-50H;3-5H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b;5-4-;;;
InChIKeyGFCXSYXKRKXNRD-HUIVKAEKSA-N
XLogP26.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.58
LogP ≤ 526.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene with MolForge

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Related Compounds

N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
CID 145448362
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
4-(4-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline;(3Z)-penta-1,3-diene
CID 143893585
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
CID 145272985
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
N-phenyl-N-[3-(4-phenylphenyl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121635
1-N,4-N-di(dibenzothiophen-2-yl)-2-methyl-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;(3Z)-penta-1,3-diene;toluene
CID 145169929

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene?
The IUPAC name of buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene (CID 143856157) is buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene.
What is the SMILES notation for buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene?
The canonical SMILES for buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene is C=C/C=C\C.C=CC=C.CC.CC.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cc6c6ccccc6c54)cc3)cc2)cc1.
What is the InChIKey of buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene?
The InChIKey is GFCXSYXKRKXNRD-HUIVKAEKSA-N. The full InChI is InChI=1S/C74H50N2.C5H8.C4H6.2C2H6/c1-5-17-51(18-6-1)53-29-33-55(34-30-53)57-37-41-61(42-38-57)75(59-21-9-3-10-22-59)63-45-47-69-71(49-63)65-25-13-15-27-67(65)74-70-48-46-64(50-72(70)66-26-14-16-28-68(66)73(69)74)76(60-23-11-4-12-24-60)62-43-39-58(40-44-62)56-35-31-54(32-36-56)52-19-7-2-8-20-52;1-3-5-4-2;1-3-4-2;2*1-2/h1-50H;3-5H,1H2,2H3;3-4H,1-2H2;2*1-2H3/b;5-4-;;;.
What are the key properties of buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene?
buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene has a molecular weight of 1149.58 g/mol, XLogP of 26.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;5-N,18-N-diphenyl-5-N,18-N-bis[4-(4-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 143856157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).