13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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

C62H55F2N3OS — CID 166048668

IUPAC13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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
SMILESCC(C)(C)c1cc2c3c4ccc(N(c5ccc(C6CCCCC6)cc5)c5cccc(F)c5)cc4oc3n3c4sc5cc(N(c6ccc(C7CCCCC7)cc6)c6cccc(F)c6)ccc5c4c(c1)c23
InChIInChI=1S/C62H55F2N3OS/c1-62(2,3)42-32-53-57-51-30-28-49(65(47-18-10-16-43(63)34-47)45-24-20-40(21-25-45)38-12-6-4-7-13-38)36-55(51)68-60(57)67-59(53)54(33-42)58-52-31-29-50(37-56(52)69-61(58)67)66(48-19-11-17-44(64)35-48)46-26-22-41(23-27-46)39-14-8-5-9-15-39/h10-11,16-39H,4-9,12-15H2,1-3H3
InChIKeyMXTNQSIXDWSTIR-UHFFFAOYSA-N
MW928.21 g/mol
LogP19.41
Rot. Bonds8

About 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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

13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 166048668) has the molecular formula C62H55F2N3OS and a molecular weight of 928.21 g/mol. Its IUPAC name is 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 Name13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 CID166048668
Molecular FormulaC62H55F2N3OS
Molecular Weight928.21 g/mol
Exact Mass927.40
IUPAC Name13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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
SMILESCC(C)(C)c1cc2c3c4ccc(N(c5ccc(C6CCCCC6)cc5)c5cccc(F)c5)cc4oc3n3c4sc5cc(N(c6ccc(C7CCCCC7)cc6)c6cccc(F)c6)ccc5c4c(c1)c23
InChIInChI=1S/C62H55F2N3OS/c1-62(2,3)42-32-53-57-51-30-28-49(65(47-18-10-16-43(63)34-47)45-24-20-40(21-25-45)38-12-6-4-7-13-38)36-55(51)68-60(57)67-59(53)54(33-42)58-52-31-29-50(37-56(52)69-61(58)67)66(48-19-11-17-44(64)35-48)46-26-22-41(23-27-46)39-14-8-5-9-15-39/h10-11,16-39H,4-9,12-15H2,1-3H3
InChIKeyMXTNQSIXDWSTIR-UHFFFAOYSA-N
XLogP19.41
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.21
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 166048668) is 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 CC(C)(C)c1cc2c3c4ccc(N(c5ccc(C6CCCCC6)cc5)c5cccc(F)c5)cc4oc3n3c4sc5cc(N(c6ccc(C7CCCCC7)cc6)c6cccc(F)c6)ccc5c4c(c1)c23.
What is the InChIKey of 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 MXTNQSIXDWSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55F2N3OS/c1-62(2,3)42-32-53-57-51-30-28-49(65(47-18-10-16-43(63)34-47)45-24-20-40(21-25-45)38-12-6-4-7-13-38)36-55(51)68-60(57)67-59(53)54(33-42)58-52-31-29-50(37-56(52)69-61(58)67)66(48-19-11-17-44(64)35-48)46-26-22-41(23-27-46)39-14-8-5-9-15-39/h10-11,16-39H,4-9,12-15H2,1-3H3.
What are the key properties of 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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?
13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 928.21 g/mol, XLogP of 19.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-6-N,20-N-bis(4-cyclohexylphenyl)-6-N,20-N-bis(3-fluorophenyl)-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 166048668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).