6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine

C64H39F2N3OS — CID 166048622

IUPAC6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
SMILESFc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5c6ccc(N(c7ccc(-c8ccccc8)cc7)c7cccc(F)c7)cc6sc5n2c34)c1
InChIInChI=1S/C64H39F2N3OS/c65-46-18-10-20-50(36-46)67(48-26-22-43(23-27-48)40-12-4-1-5-13-40)52-30-32-54-58(38-52)70-63-60(54)56-34-45(42-16-8-3-9-17-42)35-57-61-55-33-31-53(39-59(55)71-64(61)69(63)62(56)57)68(51-21-11-19-47(66)37-51)49-28-24-44(25-29-49)41-14-6-2-7-15-41/h1-39H
InChIKeyMGMFTFBSAOAHIX-UHFFFAOYSA-N
MW936.10 g/mol
LogP19.02
Rot. Bonds9

About 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine

6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 166048622) has the molecular formula C64H39F2N3OS and a molecular weight of 936.10 g/mol. Its IUPAC name is 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

Compound Name6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
PubChem CID166048622
Molecular FormulaC64H39F2N3OS
Molecular Weight936.10 g/mol
Exact Mass935.28
IUPAC Name6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
SMILESFc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5c6ccc(N(c7ccc(-c8ccccc8)cc7)c7cccc(F)c7)cc6sc5n2c34)c1
InChIInChI=1S/C64H39F2N3OS/c65-46-18-10-20-50(36-46)67(48-26-22-43(23-27-48)40-12-4-1-5-13-40)52-30-32-54-58(38-52)70-63-60(54)56-34-45(42-16-8-3-9-17-42)35-57-61-55-33-31-53(39-59(55)71-64(61)69(63)62(56)57)68(51-21-11-19-47(66)37-51)49-28-24-44(25-29-49)41-14-6-2-7-15-41/h1-39H
InChIKeyMGMFTFBSAOAHIX-UHFFFAOYSA-N
XLogP19.02
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.10
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The IUPAC name of 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine (CID 166048622) is 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine.
What is the SMILES notation for 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The canonical SMILES for 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine is Fc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5c6ccc(N(c7ccc(-c8ccccc8)cc7)c7cccc(F)c7)cc6sc5n2c34)c1.
What is the InChIKey of 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
The InChIKey is MGMFTFBSAOAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39F2N3OS/c65-46-18-10-20-50(36-46)67(48-26-22-43(23-27-48)40-12-4-1-5-13-40)52-30-32-54-58(38-52)70-63-60(54)56-34-45(42-16-8-3-9-17-42)35-57-61-55-33-31-53(39-59(55)71-64(61)69(63)62(56)57)68(51-21-11-19-47(66)37-51)49-28-24-44(25-29-49)41-14-6-2-7-15-41/h1-39H.
What are the key properties of 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine?
6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 936.10 g/mol, XLogP of 19.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,20-N-bis(3-fluorophenyl)-13-phenyl-6-N,20-N-bis(4-phenylphenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 166048622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).