buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene

C55H58 — CID 144919825

IUPACbuta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene
SMILESC/C=C/CC.C=C/C(=C(C)\C(=C/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)c1cc2ccccc2cc1C.C=CC=C.CC
InChIInChI=1S/C44H36.C5H10.C4H6.C2H6/c1-5-37(31(4)38(6-2)41-28-33-18-14-13-17-32(33)27-30(41)3)34-25-26-40-39-23-15-16-24-42(39)44(43(40)29-34,35-19-9-7-10-20-35)36-21-11-8-12-22-36;1-3-5-4-2;1-3-4-2;1-2/h5-29H,2H2,1,3-4H3;3,5H,4H2,1-2H3;3-4H,1-2H2;1-2H3/b37-5+,38-31+;5-3+;;
InChIKeyYXSXFHHSQXUQMK-HYQCYNPMSA-N
MW719.07 g/mol
LogP15.93
Rot. Bonds8

About buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene

buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene (PubChem CID 144919825) has the molecular formula C55H58 and a molecular weight of 719.07 g/mol. Its IUPAC name is buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene
PubChem CID144919825
Molecular FormulaC55H58
Molecular Weight719.07 g/mol
Exact Mass718.45
IUPAC Namebuta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene
SMILESC/C=C/CC.C=C/C(=C(C)\C(=C/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)c1cc2ccccc2cc1C.C=CC=C.CC
InChIInChI=1S/C44H36.C5H10.C4H6.C2H6/c1-5-37(31(4)38(6-2)41-28-33-18-14-13-17-32(33)27-30(41)3)34-25-26-40-39-23-15-16-24-42(39)44(43(40)29-34,35-19-9-7-10-20-35)36-21-11-8-12-22-36;1-3-5-4-2;1-3-4-2;1-2/h5-29H,2H2,1,3-4H3;3,5H,4H2,1-2H3;3-4H,1-2H2;1-2H3/b37-5+,38-31+;5-3+;;
InChIKeyYXSXFHHSQXUQMK-HYQCYNPMSA-N
XLogP15.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.07
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene with MolForge

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Related Compounds

bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
9,9-diphenylfluorene;propane
CID 158205050
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
2-(1-methylnaphthalen-2-yl)-9,9-diphenylfluorene
CID 145303553
ethane;N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-4-methyl-N-(4-pyridin-4-ylphenyl)aniline;N-(4-methylphenyl)-9,9-diphenyl-N-(4-pyridin-4-ylphenyl)fluoren-2-amine
CID 144816021
2-ethenyl-9,9-diphenylfluorene
CID 144583514
benzene;benzylbenzene;octakis(2,2-dimethylpropane);9,9-diphenylfluorene;ethane;naphthalene
CID 160693134
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156821317
9,9-diphenylfluorene;N-[(9,9-diphenylfluoren-2-yl)methyl]-N-ethylethanamine;ethane
CID 157306926
2-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-9,9-diphenylfluorene
CID 144920292

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene?
The IUPAC name of buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene (CID 144919825) is buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene.
What is the SMILES notation for buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene?
The canonical SMILES for buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene is C/C=C/CC.C=C/C(=C(C)\C(=C/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)c1cc2ccccc2cc1C.C=CC=C.CC.
What is the InChIKey of buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene?
The InChIKey is YXSXFHHSQXUQMK-HYQCYNPMSA-N. The full InChI is InChI=1S/C44H36.C5H10.C4H6.C2H6/c1-5-37(31(4)38(6-2)41-28-33-18-14-13-17-32(33)27-30(41)3)34-25-26-40-39-23-15-16-24-42(39)44(43(40)29-34,35-19-9-7-10-20-35)36-21-11-8-12-22-36;1-3-5-4-2;1-3-4-2;1-2/h5-29H,2H2,1,3-4H3;3,5H,4H2,1-2H3;3-4H,1-2H2;1-2H3/b37-5+,38-31+;5-3+;;.
What are the key properties of buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene?
buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene has a molecular weight of 719.07 g/mol, XLogP of 15.93, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;2-[(2Z,4E)-4-methyl-5-(3-methylnaphthalen-2-yl)hepta-2,4,6-trien-3-yl]-9,9-diphenylfluorene;(E)-pent-2-ene is sourced from PubChem (CID 144919825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).