9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene

C38H58 — CID 58582292

IUPAC9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene
SMILESCC=Cc1ccc2c(c1)C(CCC(C)CCCC(C)C)C(CCC(C)CCCC(C)C)c1cc(C)ccc1-2
InChIInChI=1S/C38H58/c1-9-12-32-20-24-36-34-23-19-31(8)25-37(34)33(21-17-29(6)15-10-13-27(2)3)35(38(36)26-32)22-18-30(7)16-11-14-28(4)5/h9,12,19-20,23-30,33,35H,10-11,13-18,21-22H2,1-8H3
InChIKeyKSQRVASOTQGJHO-UHFFFAOYSA-N
MW514.88 g/mol
LogP12.36
Rot. Bonds15

About 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene

9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene (PubChem CID 58582292) has the molecular formula C38H58 and a molecular weight of 514.88 g/mol. Its IUPAC name is 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene
PubChem CID58582292
Molecular FormulaC38H58
Molecular Weight514.88 g/mol
Exact Mass514.45
IUPAC Name9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene
SMILESCC=Cc1ccc2c(c1)C(CCC(C)CCCC(C)C)C(CCC(C)CCCC(C)C)c1cc(C)ccc1-2
InChIInChI=1S/C38H58/c1-9-12-32-20-24-36-34-23-19-31(8)25-37(34)33(21-17-29(6)15-10-13-27(2)3)35(38(36)26-32)22-18-30(7)16-11-14-28(4)5/h9,12,19-20,23-30,33,35H,10-11,13-18,21-22H2,1-8H3
InChIKeyKSQRVASOTQGJHO-UHFFFAOYSA-N
XLogP12.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
2-(3,7-dimethyloctoxy)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174441955
2,9,9-trimethyl-7-[(E)-prop-1-enyl]fluorene
CID 20593657
9,9-bis[3-(3,7-dimethyloctyl)phenyl]-2,7-dimethylfluorene
CID 58371170
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977
1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene
CID 59263993
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
3,7,11,15-tetramethylhexadecylgallane
CID 174707879
3-ethenyl-6-prop-1-enyl-1H-inden-1-amine
CID 162275013
1,6-dimethyl-2,3-bis[(Z)-prop-1-enyl]-1H-indene
CID 144613890
9-heptadecan-9-yl-2,7-dimethyl-9H-fluorene
CID 158260955
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene?
The IUPAC name of 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene (CID 58582292) is 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene?
The canonical SMILES for 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene is CC=Cc1ccc2c(c1)C(CCC(C)CCCC(C)C)C(CCC(C)CCCC(C)C)c1cc(C)ccc1-2.
What is the InChIKey of 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene?
The InChIKey is KSQRVASOTQGJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58/c1-9-12-32-20-24-36-34-23-19-31(8)25-37(34)33(21-17-29(6)15-10-13-27(2)3)35(38(36)26-32)22-18-30(7)16-11-14-28(4)5/h9,12,19-20,23-30,33,35H,10-11,13-18,21-22H2,1-8H3.
What are the key properties of 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene?
9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene has a molecular weight of 514.88 g/mol, XLogP of 12.36, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(3,7-dimethyloctyl)-2-methyl-7-prop-1-enyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 58582292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).