9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate

C31H27N3O3 — CID 101036835

IUPAC9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate
SMILESO=C(NNC(=O)OCC1c2ccccc2-c2ccccc21)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C31H27N3O3/c35-30(32-29-22-11-3-1-9-20(22)17-18-21-10-2-4-12-23(21)29)33-34-31(36)37-19-28-26-15-7-5-13-24(26)25-14-6-8-16-27(25)28/h1-16,28-29H,17-19H2,(H,34,36)(H2,32,33,35)
InChIKeyOXSZIMWKPMLKJI-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.63
Rot. Bonds3

About 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate

9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate (PubChem CID 101036835) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate
PubChem CID101036835
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate
SMILESO=C(NNC(=O)OCC1c2ccccc2-c2ccccc21)NC1c2ccccc2CCc2ccccc21
InChIInChI=1S/C31H27N3O3/c35-30(32-29-22-11-3-1-9-20(22)17-18-21-10-2-4-12-23(21)29)33-34-31(36)37-19-28-26-15-7-5-13-24(26)25-14-6-8-16-27(25)28/h1-16,28-29H,17-19H2,(H,34,36)(H2,32,33,35)
InChIKeyOXSZIMWKPMLKJI-UHFFFAOYSA-N
XLogP5.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate with MolForge

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Related Compounds

methyl 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-2-oxoacetate
CID 143528146
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035
9H-fluoren-9-ylmethyl N-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
CID 122234210
4-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-2,3-dihydroxy-4-oxobutanoic acid
CID 67089528
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
9H-fluoren-9-ylmethyl N-aminocarbamate;hydrochloride
CID 23080809
(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 51358311
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
9H-fluoren-9-ylmethyl N-(2-methylpropylamino)carbamate
CID 71291392
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219
9H-fluoren-9-ylmethyl N-(6-aminohexanoylamino)carbamate
CID 58794934
(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydroindene-1-carboxylic acid
CID 1268153

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate (CID 101036835) is 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate is O=C(NNC(=O)OCC1c2ccccc2-c2ccccc21)NC1c2ccccc2CCc2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate?
The InChIKey is OXSZIMWKPMLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-30(32-29-22-11-3-1-9-20(22)17-18-21-10-2-4-12-23(21)29)33-34-31(36)37-19-28-26-15-7-5-13-24(26)25-14-6-8-16-27(25)28/h1-16,28-29H,17-19H2,(H,34,36)(H2,32,33,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate?
9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate has a molecular weight of 489.58 g/mol, XLogP of 5.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)carbamate is sourced from PubChem (CID 101036835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).