acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene

C31H38 — CID 145096318

IUPACacetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene
SMILESC.C.C#C.C=CC.C=CC1=C(C)C(C)=C(/C=C\C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H22.C3H6.C2H2.2CH4/c1-5-11-21-17(4)16(3)20(6-2)24(21)22-14-9-7-12-18(22)19-13-8-10-15-23(19)24;1-3-2;1-2;;/h5-15H,2H2,1,3-4H3;3H,1H2,2H3;1-2H;2*1H4/b11-5-;;;;
InChIKeyWZOFVBOAJKGDDV-DRNMTCMYSA-N
MW410.65 g/mol
LogP9.08
Rot. Bonds2

About acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene

acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene (PubChem CID 145096318) has the molecular formula C31H38 and a molecular weight of 410.65 g/mol. Its IUPAC name is acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene.

Molecular Properties

Compound Nameacetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene
PubChem CID145096318
Molecular FormulaC31H38
Molecular Weight410.65 g/mol
Exact Mass410.30
IUPAC Nameacetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene
SMILESC.C.C#C.C=CC.C=CC1=C(C)C(C)=C(/C=C\C)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H22.C3H6.C2H2.2CH4/c1-5-11-21-17(4)16(3)20(6-2)24(21)22-14-9-7-12-18(22)19-13-8-10-15-23(19)24;1-3-2;1-2;;/h5-15H,2H2,1,3-4H3;3H,1H2,2H3;1-2H;2*1H4/b11-5-;;;;
InChIKeyWZOFVBOAJKGDDV-DRNMTCMYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3'-bis(ethenyl)-2,2'-bis[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145204058
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
2',3,3'-tris(ethenyl)-5-methyl-2-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145301502
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
2-ethenyl-3-methyl-1,1-diphenylindene
CID 142104314
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2,3-bis(ethenyl)-2'-methyl-3'-prop-1-enylspiro[chromene-4,1'-indene]
CID 123379297
[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-1-yl]boronic acid
CID 142314021
1'-[(E)-prop-1-enyl]-9,9'-spirobi[fluorene]
CID 145110832
2',3'-bis(ethenyl)-2-methylspiro[fluorene-9,1'-indene];ethane;methane
CID 163299187

Frequently Asked Questions

What is the IUPAC name of acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene?
The IUPAC name of acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene (CID 145096318) is acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene.
What is the SMILES notation for acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene?
The canonical SMILES for acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene is C.C.C#C.C=CC.C=CC1=C(C)C(C)=C(/C=C\C)C12c1ccccc1-c1ccccc12.
What is the InChIKey of acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene?
The InChIKey is WZOFVBOAJKGDDV-DRNMTCMYSA-N. The full InChI is InChI=1S/C24H22.C3H6.C2H2.2CH4/c1-5-11-21-17(4)16(3)20(6-2)24(21)22-14-9-7-12-18(22)19-13-8-10-15-23(19)24;1-3-2;1-2;;/h5-15H,2H2,1,3-4H3;3H,1H2,2H3;1-2H;2*1H4/b11-5-;;;;.
What are the key properties of acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene?
acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene has a molecular weight of 410.65 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene is sourced from PubChem (CID 145096318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).