9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]

C38H26 — CID 144924442

IUPAC9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
SMILESC=C/C(=C\C)c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C38H26/c1-3-24(4-2)31-23-35-37(30-18-8-7-15-27(30)31)36-26-14-6-5-13-25(26)21-22-34(36)38(35)32-19-11-9-16-28(32)29-17-10-12-20-33(29)38/h3-23H,1H2,2H3/b24-4+
InChIKeySWKIEMGYGYTGHB-FZZGJVLGSA-N
MW482.63 g/mol
LogP9.93
Rot. Bonds2

About 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]

9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] (PubChem CID 144924442) has the molecular formula C38H26 and a molecular weight of 482.63 g/mol. Its IUPAC name is 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene].

Molecular Properties

Compound Name9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
PubChem CID144924442
Molecular FormulaC38H26
Molecular Weight482.63 g/mol
Exact Mass482.20
IUPAC Name9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
SMILESC=C/C(=C\C)c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C38H26/c1-3-24(4-2)31-23-35-37(30-18-8-7-15-27(30)31)36-26-14-6-5-13-25(26)21-22-34(36)38(35)32-19-11-9-16-28(32)29-17-10-12-20-33(29)38/h3-23H,1H2,2H3/b24-4+
InChIKeySWKIEMGYGYTGHB-FZZGJVLGSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] with MolForge

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Related Compounds

9-naphthalen-1-yl-10-[5-[(3E)-penta-1,3-dien-3-yl]naphthalen-1-yl]anthracene
CID 144925092
5-bromospiro[benzo[c]fluorene-7,9'-fluorene];spiro[benzo[c]fluorene-7,9'-fluorene]
CID 158615914
10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine
CID 145353137
10-ethenyl-9-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 145353420
9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149445168
N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 145276633
ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
CID 144925061
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine
CID 145353487
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494931
4-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylquinazoline
CID 137494166
N-(4-fluorophenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-amine
CID 137494887

Frequently Asked Questions

What is the IUPAC name of 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The IUPAC name of 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] (CID 144924442) is 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene].
What is the SMILES notation for 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The canonical SMILES for 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] is C=C/C(=C\C)c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
The InChIKey is SWKIEMGYGYTGHB-FZZGJVLGSA-N. The full InChI is InChI=1S/C38H26/c1-3-24(4-2)31-23-35-37(30-18-8-7-15-27(30)31)36-26-14-6-5-13-25(26)21-22-34(36)38(35)32-19-11-9-16-28(32)29-17-10-12-20-33(29)38/h3-23H,1H2,2H3/b24-4+.
What are the key properties of 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]?
9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] has a molecular weight of 482.63 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene] is sourced from PubChem (CID 144924442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).