N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine

C59H44N2O — CID 163675051

IUPACN-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine
SMILESCC1C=CC2=C(C1)C1(c3ccccc3Oc3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)ccc31)c1cccc3c4ccccc4n2c13
InChIInChI=1S/C59H44N2O/c1-37-28-33-54-51(34-37)59(49-24-15-21-45-44-20-9-13-26-53(44)61(54)57(45)49)47-23-11-14-27-55(47)62-56-36-40(30-32-48(56)59)60(52-25-12-8-18-41(52)38-16-5-4-6-17-38)39-29-31-43-42-19-7-10-22-46(42)58(2,3)50(43)35-39/h4-33,35-37H,34H2,1-3H3
InChIKeyJFXUKNBSQNCKEI-UHFFFAOYSA-N
MW797.01 g/mol
LogP15.50
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine

N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine (PubChem CID 163675051) has the molecular formula C59H44N2O and a molecular weight of 797.01 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine
PubChem CID163675051
Molecular FormulaC59H44N2O
Molecular Weight797.01 g/mol
Exact Mass796.35
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine
SMILESCC1C=CC2=C(C1)C1(c3ccccc3Oc3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)ccc31)c1cccc3c4ccccc4n2c13
InChIInChI=1S/C59H44N2O/c1-37-28-33-54-51(34-37)59(49-24-15-21-45-44-20-9-13-26-53(44)61(54)57(45)49)47-23-11-14-27-55(47)62-56-36-40(30-32-48(56)59)60(52-25-12-8-18-41(52)38-16-5-4-6-17-38)39-29-31-43-42-19-7-10-22-46(42)58(2,3)50(43)35-39/h4-33,35-37H,34H2,1-3H3
InChIKeyJFXUKNBSQNCKEI-UHFFFAOYSA-N
XLogP15.50
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine (CID 163675051) is N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine is CC1C=CC2=C(C1)C1(c3ccccc3Oc3cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)ccc31)c1cccc3c4ccccc4n2c13.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine?
The InChIKey is JFXUKNBSQNCKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O/c1-37-28-33-54-51(34-37)59(49-24-15-21-45-44-20-9-13-26-53(44)61(54)57(45)49)47-23-11-14-27-55(47)62-56-36-40(30-32-48(56)59)60(52-25-12-8-18-41(52)38-16-5-4-6-17-38)39-29-31-43-42-19-7-10-22-46(42)58(2,3)50(43)35-39/h4-33,35-37H,34H2,1-3H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine?
N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine has a molecular weight of 797.01 g/mol, XLogP of 15.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-16-methyl-N-(2-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),17-octaene-13,9'-xanthene]-3'-amine is sourced from PubChem (CID 163675051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).