10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene

C50H61F3 — CID 89062190

IUPAC10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene
SMILESC=CCCC1C(C)=C(C2C(F)=CC(C(C)(C)C)=CC2F)C2=C(CC3C(=C2)C2CC(C=C)=C(/C=C\C)C4C=CCC3C42)C1C1=CCC(C(C)(C)C)C=C1F
InChIInChI=1S/C50H61F3/c1-11-14-17-32-28(4)45(48-43(52)24-31(25-44(48)53)50(8,9)10)40-27-38-37(26-41(40)46(32)36-21-20-30(23-42(36)51)49(5,6)7)35-19-15-18-34-33(16-12-2)29(13-3)22-39(38)47(34)35/h11-13,15-16,18,21,23-25,27,30,32,34-35,37,39,43,46-48H,1,3,14,17,19-20,22,26H2,2,4-10H3/b16-12-
InChIKeyYHVDVGHMSKNEEL-VBKFSLOCSA-N
MW719.03 g/mol
LogP14.30
Rot. Bonds7

About 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene

10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene (PubChem CID 89062190) has the molecular formula C50H61F3 and a molecular weight of 719.03 g/mol. Its IUPAC name is 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene.

Molecular Properties

Compound Name10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene
PubChem CID89062190
Molecular FormulaC50H61F3
Molecular Weight719.03 g/mol
Exact Mass718.47
IUPAC Name10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene
SMILESC=CCCC1C(C)=C(C2C(F)=CC(C(C)(C)C)=CC2F)C2=C(CC3C(=C2)C2CC(C=C)=C(/C=C\C)C4C=CCC3C42)C1C1=CCC(C(C)(C)C)C=C1F
InChIInChI=1S/C50H61F3/c1-11-14-17-32-28(4)45(48-43(52)24-31(25-44(48)53)50(8,9)10)40-27-38-37(26-41(40)46(32)36-21-20-30(23-42(36)51)49(5,6)7)35-19-15-18-34-33(16-12-2)29(13-3)22-39(38)47(34)35/h11-13,15-16,18,21,23-25,27,30,32,34-35,37,39,43,46-48H,1,3,14,17,19-20,22,26H2,2,4-10H3/b16-12-
InChIKeyYHVDVGHMSKNEEL-VBKFSLOCSA-N
XLogP14.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene?
The IUPAC name of 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene (CID 89062190) is 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene.
What is the SMILES notation for 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene?
The canonical SMILES for 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene is C=CCCC1C(C)=C(C2C(F)=CC(C(C)(C)C)=CC2F)C2=C(CC3C(=C2)C2CC(C=C)=C(/C=C\C)C4C=CCC3C42)C1C1=CCC(C(C)(C)C)C=C1F.
What is the InChIKey of 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene?
The InChIKey is YHVDVGHMSKNEEL-VBKFSLOCSA-N. The full InChI is InChI=1S/C50H61F3/c1-11-14-17-32-28(4)45(48-43(52)24-31(25-44(48)53)50(8,9)10)40-27-38-37(26-41(40)46(32)36-21-20-30(23-42(36)51)49(5,6)7)35-19-15-18-34-33(16-12-2)29(13-3)22-39(38)47(34)35/h11-13,15-16,18,21,23-25,27,30,32,34-35,37,39,43,46-48H,1,3,14,17,19-20,22,26H2,2,4-10H3/b16-12-.
What are the key properties of 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene?
10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene has a molecular weight of 719.03 g/mol, XLogP of 14.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-but-3-enyl-8-(4-tert-butyl-2,6-difluorocyclohexa-2,4-dien-1-yl)-11-(4-tert-butyl-6-fluorocyclohexa-1,5-dien-1-yl)-5-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]-1,3a,6,6a,10,11,12,12a,12b,12c-decahydrobenzo[k]fluoranthene is sourced from PubChem (CID 89062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).