butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane

C63H83N — CID 144857302

IUPACbutane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane
SMILESC#CC(=C/CC)/C=C1\Cc2ccccc2C1(C)C.C=C/C=C/C.CC.CC.CCC.CCCC.Cc1ccc(C2(c3ccccc3)/C(=C/C=C\N)Cc3cc4ccccc4cc32)cc1
InChIInChI=1S/C29H25N.C18H20.C5H8.C4H10.C3H8.2C2H6/c1-21-13-15-26(16-14-21)29(25-10-3-2-4-11-25)27(12-7-17-30)19-24-18-22-8-5-6-9-23(22)20-28(24)29;1-5-9-14(6-2)12-16-13-15-10-7-8-11-17(15)18(16,3)4;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2/h2-18,20H,19,30H2,1H3;2,7-12H,5,13H2,1,3-4H3;3-5H,1H2,2H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b17-7-,27-12+;14-9-,16-12+;5-4+;;;;
InChIKeyJFCVGBHRFFWADG-YHWJMYJKSA-N
MW854.36 g/mol
LogP17.88
Rot. Bonds7

About butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane

butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane (PubChem CID 144857302) has the molecular formula C63H83N and a molecular weight of 854.36 g/mol. Its IUPAC name is butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane.

Molecular Properties

Compound Namebutane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane
PubChem CID144857302
Molecular FormulaC63H83N
Molecular Weight854.36 g/mol
Exact Mass853.65
IUPAC Namebutane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane
SMILESC#CC(=C/CC)/C=C1\Cc2ccccc2C1(C)C.C=C/C=C/C.CC.CC.CCC.CCCC.Cc1ccc(C2(c3ccccc3)/C(=C/C=C\N)Cc3cc4ccccc4cc32)cc1
InChIInChI=1S/C29H25N.C18H20.C5H8.C4H10.C3H8.2C2H6/c1-21-13-15-26(16-14-21)29(25-10-3-2-4-11-25)27(12-7-17-30)19-24-18-22-8-5-6-9-23(22)20-28(24)29;1-5-9-14(6-2)12-16-13-15-10-7-8-11-17(15)18(16,3)4;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2/h2-18,20H,19,30H2,1H3;2,7-12H,5,13H2,1,3-4H3;3-5H,1H2,2H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b17-7-,27-12+;14-9-,16-12+;5-4+;;;;
InChIKeyJFCVGBHRFFWADG-YHWJMYJKSA-N
XLogP17.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.36
LogP ≤ 517.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane with MolForge

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Related Compounds

(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene
CID 143363633
anthracene;benzene;chrysene;9,9-dimethylfluorene;9,9-diphenylfluorene;9H-fluorene;naphthalene;phenanthrene;pyrene;9,9'-spirobi[fluorene]
CID 158056839
(2E)-2-[(Z)-3-fluoro-2-methylprop-2-enylidene]-3,3-dimethyl-1H-indene
CID 144645431
butane;ethanamine;ethane;bis(spiro[9H-anthracene-10,9'-fluorene])
CID 165034994
11H-benzo[b]fluorene;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane
CID 158052196
(Z,3E)-3-(3,3-dimethyl-1H-inden-2-ylidene)prop-1-en-1-amine;[(E)-5,5-dimethyl-4-methylidenehex-2-en-2-yl]-methyl-(2-methyl-6-phenyl-3-propan-2-ylphenyl)phosphane;ethane;methanamine
CID 144827636
butane;2,2-dimethylpropane;ethane;1-methylnaphthalene;2-methylnaphthalene;9-methyl-9-phenylfluorene;2-methyl-9,9'-spirobi[fluorene];propane;toluene;2,9,9-trimethylfluorene
CID 160827106
buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene
CID 144919825
3'-methylspiro[9H-anthracene-10,11'-benzo[b]fluorene]
CID 142293757
(2E)-3,3-dimethyl-2-[(2Z)-penta-2,4-dienylidene]-1H-indene;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole
CID 142356733
benzene;ethane;tetrakis(9H-fluorene);naphthalene;propane;toluene
CID 159627808
anthracene;benzene;1,1'-biphenyl;11,12-dihydroindeno[2,1-a]fluorene;6,12-dihydroindeno[1,2-b]fluorene;ethane;naphthalene;9,9'-spirobi[fluorene];toluene
CID 157234575

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane?
The IUPAC name of butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane (CID 144857302) is butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane.
What is the SMILES notation for butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane?
The canonical SMILES for butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane is C#CC(=C/CC)/C=C1\Cc2ccccc2C1(C)C.C=C/C=C/C.CC.CC.CCC.CCCC.Cc1ccc(C2(c3ccccc3)/C(=C/C=C\N)Cc3cc4ccccc4cc32)cc1.
What is the InChIKey of butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane?
The InChIKey is JFCVGBHRFFWADG-YHWJMYJKSA-N. The full InChI is InChI=1S/C29H25N.C18H20.C5H8.C4H10.C3H8.2C2H6/c1-21-13-15-26(16-14-21)29(25-10-3-2-4-11-25)27(12-7-17-30)19-24-18-22-8-5-6-9-23(22)20-28(24)29;1-5-9-14(6-2)12-16-13-15-10-7-8-11-17(15)18(16,3)4;1-3-5-4-2;1-3-4-2;1-3-2;2*1-2/h2-18,20H,19,30H2,1H3;2,7-12H,5,13H2,1,3-4H3;3-5H,1H2,2H3;3-4H2,1-2H3;3H2,1-2H3;2*1-2H3/b17-7-,27-12+;14-9-,16-12+;5-4+;;;;.
What are the key properties of butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane?
butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane has a molecular weight of 854.36 g/mol, XLogP of 17.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane is sourced from PubChem (CID 144857302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).