1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea

C39H28N2O — CID 44724331

IUPAC1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea
SMILESO=C(N(c1ccccc1)C1c2ccccc2-c2ccccc21)N(c1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H28N2O/c42-39(40(27-15-3-1-4-16-27)37-33-23-11-7-19-29(33)30-20-8-12-24-34(30)37)41(28-17-5-2-6-18-28)38-35-25-13-9-21-31(35)32-22-10-14-26-36(32)38/h1-26,37-38H
InChIKeyJMLIYMHBDSAGLJ-UHFFFAOYSA-N
MW540.67 g/mol
LogP9.66
Rot. Bonds4

About 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea

1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea (PubChem CID 44724331) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea.

Molecular Properties

Compound Name1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea
PubChem CID44724331
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea
SMILESO=C(N(c1ccccc1)C1c2ccccc2-c2ccccc21)N(c1ccccc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H28N2O/c42-39(40(27-15-3-1-4-16-27)37-33-23-11-7-19-29(33)30-20-8-12-24-34(30)37)41(28-17-5-2-6-18-28)38-35-25-13-9-21-31(35)32-22-10-14-26-36(32)38/h1-26,37-38H
InChIKeyJMLIYMHBDSAGLJ-UHFFFAOYSA-N
XLogP9.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea?
The IUPAC name of 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea (CID 44724331) is 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea.
What is the SMILES notation for 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea?
The canonical SMILES for 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea is O=C(N(c1ccccc1)C1c2ccccc2-c2ccccc21)N(c1ccccc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea?
The InChIKey is JMLIYMHBDSAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/c42-39(40(27-15-3-1-4-16-27)37-33-23-11-7-19-29(33)30-20-8-12-24-34(30)37)41(28-17-5-2-6-18-28)38-35-25-13-9-21-31(35)32-22-10-14-26-36(32)38/h1-26,37-38H.
What are the key properties of 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea?
1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea has a molecular weight of 540.67 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(9H-fluoren-9-yl)-1,3-diphenylurea is sourced from PubChem (CID 44724331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).