aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline

C48H40N2 — CID 145353363

IUPACaniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline
SMILESCCC.Nc1ccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc1.Nc1ccccc1
InChIInChI=1S/C39H25N.C6H7N.C3H8/c40-29-17-13-24(14-18-29)27-15-19-30-28(21-27)16-20-33-34-22-25-7-1-2-8-26(25)23-37(34)39(38(30)33)35-11-5-3-9-31(35)32-10-4-6-12-36(32)39;7-6-4-2-1-3-5-6;1-3-2/h1-23H,40H2;1-5H,7H2;3H2,1-2H3
InChIKeyUMZMLWWAQCIHBF-UHFFFAOYSA-N
MW644.86 g/mol
LogP12.27
Rot. Bonds1

About aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline

aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline (PubChem CID 145353363) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline.

Molecular Properties

Compound Nameaniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline
PubChem CID145353363
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Nameaniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline
SMILESCCC.Nc1ccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc1.Nc1ccccc1
InChIInChI=1S/C39H25N.C6H7N.C3H8/c40-29-17-13-24(14-18-29)27-15-19-30-28(21-27)16-20-33-34-22-25-7-1-2-8-26(25)23-37(34)39(38(30)33)35-11-5-3-9-31(35)32-10-4-6-12-36(32)39;7-6-4-2-1-3-5-6;1-3-2/h1-23H,40H2;1-5H,7H2;3H2,1-2H3
InChIKeyUMZMLWWAQCIHBF-UHFFFAOYSA-N
XLogP12.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline?
The IUPAC name of aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline (CID 145353363) is aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline.
What is the SMILES notation for aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline?
The canonical SMILES for aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline is CCC.Nc1ccc(-c2ccc3c4c(ccc3c2)-c2cc3ccccc3cc2C42c3ccccc3-c3ccccc32)cc1.Nc1ccccc1.
What is the InChIKey of aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline?
The InChIKey is UMZMLWWAQCIHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N.C6H7N.C3H8/c40-29-17-13-24(14-18-29)27-15-19-30-28(21-27)16-20-33-34-22-25-7-1-2-8-26(25)23-37(34)39(38(30)33)35-11-5-3-9-31(35)32-10-4-6-12-36(32)39;7-6-4-2-1-3-5-6;1-3-2/h1-23H,40H2;1-5H,7H2;3H2,1-2H3.
What are the key properties of aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline?
aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline has a molecular weight of 644.86 g/mol, XLogP of 12.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline is sourced from PubChem (CID 145353363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).