7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

C25H20 — CID 158033556

IUPAC7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCC/C=C/C1=Cc2c(ccc3c2ccc2cc4ccccc4cc23)C1
InChIInChI=1S/C25H20/c1-2-3-6-17-13-20-9-11-23-22(24(20)14-17)12-10-21-15-18-7-4-5-8-19(18)16-25(21)23/h3-12,14-16H,2,13H2,1H3/b6-3+
InChIKeySBUFMNBBWFGSFA-ZZXKWVIFSA-N
MW320.44 g/mol
LogP7.05
Rot. Bonds2

About 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (PubChem CID 158033556) has the molecular formula C25H20 and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
PubChem CID158033556
Molecular FormulaC25H20
Molecular Weight320.44 g/mol
Exact Mass320.16
IUPAC Name7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCC/C=C/C1=Cc2c(ccc3c2ccc2cc4ccccc4cc23)C1
InChIInChI=1S/C25H20/c1-2-3-6-17-13-20-9-11-23-22(24(20)14-17)12-10-21-15-18-7-4-5-8-19(18)16-25(21)23/h3-12,14-16H,2,13H2,1H3/b6-3+
InChIKeySBUFMNBBWFGSFA-ZZXKWVIFSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene with MolForge

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Related Compounds

7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 159444791
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 158517712
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
anthracene;(E)-hex-3-ene;propane
CID 144562643
undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
CID 159424706
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The IUPAC name of 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (CID 158033556) is 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The canonical SMILES for 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is CC/C=C/C1=Cc2c(ccc3c2ccc2cc4ccccc4cc23)C1.
What is the InChIKey of 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The InChIKey is SBUFMNBBWFGSFA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H20/c1-2-3-6-17-13-20-9-11-23-22(24(20)14-17)12-10-21-15-18-7-4-5-8-19(18)16-25(21)23/h3-12,14-16H,2,13H2,1H3/b6-3+.
What are the key properties of 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene has a molecular weight of 320.44 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-1-enyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is sourced from PubChem (CID 158033556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).