N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine

C50H32F2N2O — CID 90270032

IUPACN,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine
SMILESCC12C=C3c4c(c5ccccc5n4-c4ccccc4C34c3ccccc3-c3ccc(N(c5ccc(F)cc5)c5ccc(F)cc5)cc34)C1Oc1ccccc12
InChIInChI=1S/C50H32F2N2O/c1-49-29-42-47-46(48(49)55-45-17-9-6-14-40(45)49)37-11-3-7-15-43(37)54(47)44-16-8-5-13-39(44)50(42)38-12-4-2-10-35(38)36-27-26-34(28-41(36)50)53(32-22-18-30(51)19-23-32)33-24-20-31(52)21-25-33/h2-29,48H,1H3
InChIKeyWOQLLGXRFZEQND-UHFFFAOYSA-N
MW714.82 g/mol
LogP12.50
Rot. Bonds3

About N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine

N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine (PubChem CID 90270032) has the molecular formula C50H32F2N2O and a molecular weight of 714.82 g/mol. Its IUPAC name is N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine
PubChem CID90270032
Molecular FormulaC50H32F2N2O
Molecular Weight714.82 g/mol
Exact Mass714.25
IUPAC NameN,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine
SMILESCC12C=C3c4c(c5ccccc5n4-c4ccccc4C34c3ccccc3-c3ccc(N(c5ccc(F)cc5)c5ccc(F)cc5)cc34)C1Oc1ccccc12
InChIInChI=1S/C50H32F2N2O/c1-49-29-42-47-46(48(49)55-45-17-9-6-14-40(45)49)37-11-3-7-15-43(37)54(47)44-16-8-5-13-39(44)50(42)38-12-4-2-10-35(38)36-27-26-34(28-41(36)50)53(32-22-18-30(51)19-23-32)33-24-20-31(52)21-25-33/h2-29,48H,1H3
InChIKeyWOQLLGXRFZEQND-UHFFFAOYSA-N
XLogP12.50
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine?
The IUPAC name of N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine (CID 90270032) is N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine.
What is the SMILES notation for N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine?
The canonical SMILES for N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine is CC12C=C3c4c(c5ccccc5n4-c4ccccc4C34c3ccccc3-c3ccc(N(c5ccc(F)cc5)c5ccc(F)cc5)cc34)C1Oc1ccccc12.
What is the InChIKey of N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine?
The InChIKey is WOQLLGXRFZEQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N2O/c1-49-29-42-47-46(48(49)55-45-17-9-6-14-40(45)49)37-11-3-7-15-43(37)54(47)44-16-8-5-13-39(44)50(42)38-12-4-2-10-35(38)36-27-26-34(28-41(36)50)53(32-22-18-30(51)19-23-32)33-24-20-31(52)21-25-33/h2-29,48H,1H3.
What are the key properties of N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine?
N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine has a molecular weight of 714.82 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-fluorophenyl)-18-methylspiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9,11,13,16,19,21,23-undecaene-15,9'-fluorene]-2'-amine is sourced from PubChem (CID 90270032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).