1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea

C60H72N6O5 — CID 44512730

IUPAC1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea
SMILESCC(C)(C)c1cc(N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(NC(=O)Nc3ccccc3Oc3ccccc3NC(=O)Nc3cc(C(C)(C)C)cc4c3Oc3c(N)cc(C(C)(C)C)cc3C4(C)C)c1O2
InChIInChI=1S/C60H72N6O5/c1-55(2,3)33-25-37-49(41(61)29-33)70-51-39(59(37,13)14)27-35(57(7,8)9)31-45(51)65-53(67)63-43-21-17-19-23-47(43)69-48-24-20-18-22-44(48)64-54(68)66-46-32-36(58(10,11)12)28-40-52(46)71-50-38(60(40,15)16)26-34(30-42(50)62)56(4,5)6/h17-32H,61-62H2,1-16H3,(H2,63,65,67)(H2,64,66,68)
InChIKeyFEKZCNGZDCSXIS-UHFFFAOYSA-N
MW957.27 g/mol
LogP15.98
Rot. Bonds6

About 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea

1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea (PubChem CID 44512730) has the molecular formula C60H72N6O5 and a molecular weight of 957.27 g/mol. Its IUPAC name is 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea
PubChem CID44512730
Molecular FormulaC60H72N6O5
Molecular Weight957.27 g/mol
Exact Mass956.56
IUPAC Name1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea
SMILESCC(C)(C)c1cc(N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(NC(=O)Nc3ccccc3Oc3ccccc3NC(=O)Nc3cc(C(C)(C)C)cc4c3Oc3c(N)cc(C(C)(C)C)cc3C4(C)C)c1O2
InChIInChI=1S/C60H72N6O5/c1-55(2,3)33-25-37-49(41(61)29-33)70-51-39(59(37,13)14)27-35(57(7,8)9)31-45(51)65-53(67)63-43-21-17-19-23-47(43)69-48-24-20-18-22-44(48)64-54(68)66-46-32-36(58(10,11)12)28-40-52(46)71-50-38(60(40,15)16)26-34(30-42(50)62)56(4,5)6/h17-32H,61-62H2,1-16H3,(H2,63,65,67)(H2,64,66,68)
InChIKeyFEKZCNGZDCSXIS-UHFFFAOYSA-N
XLogP15.98
TPSA161.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 515.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea?
The IUPAC name of 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea (CID 44512730) is 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea.
What is the SMILES notation for 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea?
The canonical SMILES for 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea is CC(C)(C)c1cc(N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(NC(=O)Nc3ccccc3Oc3ccccc3NC(=O)Nc3cc(C(C)(C)C)cc4c3Oc3c(N)cc(C(C)(C)C)cc3C4(C)C)c1O2.
What is the InChIKey of 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea?
The InChIKey is FEKZCNGZDCSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N6O5/c1-55(2,3)33-25-37-49(41(61)29-33)70-51-39(59(37,13)14)27-35(57(7,8)9)31-45(51)65-53(67)63-43-21-17-19-23-47(43)69-48-24-20-18-22-44(48)64-54(68)66-46-32-36(58(10,11)12)28-40-52(46)71-50-38(60(40,15)16)26-34(30-42(50)62)56(4,5)6/h17-32H,61-62H2,1-16H3,(H2,63,65,67)(H2,64,66,68).
What are the key properties of 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea?
1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea has a molecular weight of 957.27 g/mol, XLogP of 15.98, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea is sourced from PubChem (CID 44512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).