9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate

C89H135NO7 — CID 164735760

IUPAC9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(COc2ccc3c(c2)Oc2ccccc2C3NC(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H135NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-55-66-92-85-69-74(72-95-75-64-65-81-84(71-75)97-83-63-54-53-62-80(83)87(81)90-89(91)96-73-82-78-60-51-49-58-76(78)77-59-50-52-61-79(77)82)70-86(93-67-56-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88(85)94-68-57-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-54,58-65,69-71,82,87H,4-48,55-57,66-68,72-73H2,1-3H3,(H,90,91)
InChIKeyAUIFQHIBXKGLNP-UHFFFAOYSA-N
MW1331.06 g/mol
LogP27.92
Rot. Bonds60

About 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate (PubChem CID 164735760) has the molecular formula C89H135NO7 and a molecular weight of 1331.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate
PubChem CID164735760
Molecular FormulaC89H135NO7
Molecular Weight1331.06 g/mol
Exact Mass1330.02
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(COc2ccc3c(c2)Oc2ccccc2C3NC(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H135NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-55-66-92-85-69-74(72-95-75-64-65-81-84(71-75)97-83-63-54-53-62-80(83)87(81)90-89(91)96-73-82-78-60-51-49-58-76(78)77-59-50-52-61-79(77)82)70-86(93-67-56-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88(85)94-68-57-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-54,58-65,69-71,82,87H,4-48,55-57,66-68,72-73H2,1-3H3,(H,90,91)
InChIKeyAUIFQHIBXKGLNP-UHFFFAOYSA-N
XLogP27.92
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.06
LogP ≤ 527.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate (CID 164735760) is 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate is CCCCCCCCCCCCCCCCCCOc1cc(COc2ccc3c(c2)Oc2ccccc2C3NC(=O)OCC2c3ccccc3-c3ccccc32)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate?
The InChIKey is AUIFQHIBXKGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H135NO7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-55-66-92-85-69-74(72-95-75-64-65-81-84(71-75)97-83-63-54-53-62-80(83)87(81)90-89(91)96-73-82-78-60-51-49-58-76(78)77-59-50-52-61-79(77)82)70-86(93-67-56-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88(85)94-68-57-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-54,58-65,69-71,82,87H,4-48,55-57,66-68,72-73H2,1-3H3,(H,90,91).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate has a molecular weight of 1331.06 g/mol, XLogP of 27.92, 60 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[(3,4,5-trioctadecoxyphenyl)methoxy]-9H-xanthen-9-yl]carbamate is sourced from PubChem (CID 164735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).