9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C45H42 — CID 11628484

IUPAC9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESC=CCC1(CC=C)c2ccccc2-c2c1c1c(c3c2C(CC=C)(CC=C)c2ccccc2-3)C(CC=C)(CC=C)c2ccccc2-1
InChIInChI=1S/C45H42/c1-7-25-43(26-8-2)34-22-16-13-19-31(34)37-40(43)38-32-20-14-17-23-35(32)44(27-9-3,28-10-4)42(38)39-33-21-15-18-24-36(33)45(29-11-5,30-12-6)41(37)39/h7-24H,1-6,25-30H2
InChIKeyNJYVWDSIMKINRJ-UHFFFAOYSA-N
MW582.83 g/mol
LogP11.94
Rot. Bonds12

About 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 11628484) has the molecular formula C45H42 and a molecular weight of 582.83 g/mol. Its IUPAC name is 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID11628484
Molecular FormulaC45H42
Molecular Weight582.83 g/mol
Exact Mass582.33
IUPAC Name9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESC=CCC1(CC=C)c2ccccc2-c2c1c1c(c3c2C(CC=C)(CC=C)c2ccccc2-3)C(CC=C)(CC=C)c2ccccc2-1
InChIInChI=1S/C45H42/c1-7-25-43(26-8-2)34-22-16-13-19-31(34)37-40(43)38-32-20-14-17-23-35(32)44(27-9-3,28-10-4)42(38)39-33-21-15-18-24-36(33)45(29-11-5,30-12-6)41(37)39/h7-24H,1-6,25-30H2
InChIKeyNJYVWDSIMKINRJ-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

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CID 174649432
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CID 143545860
9-prop-2-enyl-9-tridec-2-enylfluorene
CID 91376717
9-prop-2-enyl-9-undec-2-enylfluorene
CID 91593860
3-[10,10-bis(prop-2-enyl)anthracen-9-ylidene]-N,N-dimethylpropan-1-amine
CID 1203583
6,12-dimethyl-6,12-bis(prop-2-enyl)indeno[1,2-b]fluorene
CID 155763593
1-[9,9-bis(prop-2-enyl)fluoren-2-yl]propan-2-one
CID 174822962
6,15,24-tris(9,9-diethylfluoren-2-yl)-9,9,18,18,21,21-hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 102150204
9,9,18,18,27,27-hexaethyl-6-methylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 163799471
3-methylidene-1-prop-2-enyl-2H-inden-1-ol
CID 86041926
trimethyl-(9-prop-2-enylfluoren-9-yl)oxysilane
CID 71366117

Frequently Asked Questions

What is the IUPAC name of 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 11628484) is 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is C=CCC1(CC=C)c2ccccc2-c2c1c1c(c3c2C(CC=C)(CC=C)c2ccccc2-3)C(CC=C)(CC=C)c2ccccc2-1.
What is the InChIKey of 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is NJYVWDSIMKINRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42/c1-7-25-43(26-8-2)34-22-16-13-19-31(34)37-40(43)38-32-20-14-17-23-35(32)44(27-9-3,28-10-4)42(38)39-33-21-15-18-24-36(33)45(29-11-5,30-12-6)41(37)39/h7-24H,1-6,25-30H2.
What are the key properties of 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 582.83 g/mol, XLogP of 11.94, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18,27,27-hexakis(prop-2-enyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 11628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).