ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine

C43H49NS — CID 142385314

IUPACethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine
SMILESCC.CC.CC/C=C\C(S/C=C/C=C\C=C(/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccn1)c1ccccc1-2)=C(C)C
InChIInChI=1S/C39H37NS.2C2H6/c1-5-6-22-37(29(2)3)41-27-16-8-9-17-30(4)31-24-25-34-33-20-12-13-21-35(33)39(36(34)28-31,32-18-10-7-11-19-32)38-23-14-15-26-40-38;2*1-2/h6-28H,5H2,1-4H3;2*1-2H3/b9-8-,22-6-,27-16+,30-17+;;
InChIKeyUXEIGVRQYLZCHZ-UUBJGLLUSA-N
MW611.94 g/mol
LogP12.96
Rot. Bonds9

About ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine

ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine (PubChem CID 142385314) has the molecular formula C43H49NS and a molecular weight of 611.94 g/mol. Its IUPAC name is ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine.

Molecular Properties

Compound Nameethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine
PubChem CID142385314
Molecular FormulaC43H49NS
Molecular Weight611.94 g/mol
Exact Mass611.36
IUPAC Nameethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine
SMILESCC.CC.CC/C=C\C(S/C=C/C=C\C=C(/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccn1)c1ccccc1-2)=C(C)C
InChIInChI=1S/C39H37NS.2C2H6/c1-5-6-22-37(29(2)3)41-27-16-8-9-17-30(4)31-24-25-34-33-20-12-13-21-35(33)39(36(34)28-31,32-18-10-7-11-19-32)38-23-14-15-26-40-38;2*1-2/h6-28H,5H2,1-4H3;2*1-2H3/b9-8-,22-6-,27-16+,30-17+;;
InChIKeyUXEIGVRQYLZCHZ-UUBJGLLUSA-N
XLogP12.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.94
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine with MolForge

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Related Compounds

2-[(9-phenyl-9-pyridin-2-ylfluoren-2-yl)methylsulfanyl]aniline
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CID 135173134
2-[9-phenyl-3-(10-phenyl-10-pyridin-2-ylspiro[anthracene-9,9'-fluorene]-2-yl)oxyspiro[anthracene-10,9'-fluorene]-9-yl]pyridine
CID 140743379
ethane;(Z)-N-[(Z,2E)-2-ethylidenehex-3-enyl]-N'-methylidene-3-phenyl-1-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]prop-2-ene-1,3-diimine
CID 145186850
2,4-diphenyl-6-(9-phenyl-9-pyridin-2-ylfluoren-3-yl)pyrimidine
CID 142384952
11-phenyl-11-pyridin-2-yl-5H-indeno[1,2-b]carbazole
CID 135176930
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4-phenyl-6-[4-(9-phenyl-9-pyridin-2-ylfluoren-3-yl)phenyl]pyridine
CID 142385134
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156821317
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
9,9-diphenylfluorene;propane
CID 158205050
N-[(3E,5Z,8E,9Z)-4-ethenyl-8-ethylidene-7-methylidenedodeca-3,5,9,11-tetraen-5-yl]methanimine;2-[3-(4-ethylphenyl)-9-phenylfluoren-9-yl]pyridine
CID 142385258

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine?
The IUPAC name of ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine (CID 142385314) is ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine.
What is the SMILES notation for ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine?
The canonical SMILES for ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine is CC.CC.CC/C=C\C(S/C=C/C=C\C=C(/C)c1ccc2c(c1)C(c1ccccc1)(c1ccccn1)c1ccccc1-2)=C(C)C.
What is the InChIKey of ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine?
The InChIKey is UXEIGVRQYLZCHZ-UUBJGLLUSA-N. The full InChI is InChI=1S/C39H37NS.2C2H6/c1-5-6-22-37(29(2)3)41-27-16-8-9-17-30(4)31-24-25-34-33-20-12-13-21-35(33)39(36(34)28-31,32-18-10-7-11-19-32)38-23-14-15-26-40-38;2*1-2/h6-28H,5H2,1-4H3;2*1-2H3/b9-8-,22-6-,27-16+,30-17+;;.
What are the key properties of ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine?
ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine has a molecular weight of 611.94 g/mol, XLogP of 12.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(2E,4Z,6E)-7-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-2-yl]-9-phenylfluoren-9-yl]pyridine is sourced from PubChem (CID 142385314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).