13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine

C60H48F2N4 — CID 163650582

IUPAC13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine
SMILESCC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c4cc5c(cc4n4c3c2C2=CCCCC24)c2ccc(N(c3ccc(F)cc3)c3ccc(C(C)C)cc3)c3c4ccccc4n5c23)cc1
InChIInChI=1S/C60H48F2N4/c1-35(2)37-13-21-41(22-14-37)63(43-25-17-39(61)18-26-43)53-31-29-45-49-33-56-50(34-55(49)65-51-11-7-5-9-47(51)57(53)59(45)65)46-30-32-54(58-48-10-6-8-12-52(48)66(56)60(46)58)64(44-27-19-40(62)20-28-44)42-23-15-38(16-24-42)36(3)4/h5,7,9-11,13-36,52H,6,8,12H2,1-4H3
InChIKeyILXPEDHQRJWOMX-UHFFFAOYSA-N
MW863.07 g/mol
LogP17.53
Rot. Bonds8

About 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine

13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine (PubChem CID 163650582) has the molecular formula C60H48F2N4 and a molecular weight of 863.07 g/mol. Its IUPAC name is 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine.

Molecular Properties

Compound Name13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine
PubChem CID163650582
Molecular FormulaC60H48F2N4
Molecular Weight863.07 g/mol
Exact Mass862.38
IUPAC Name13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine
SMILESCC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c4cc5c(cc4n4c3c2C2=CCCCC24)c2ccc(N(c3ccc(F)cc3)c3ccc(C(C)C)cc3)c3c4ccccc4n5c23)cc1
InChIInChI=1S/C60H48F2N4/c1-35(2)37-13-21-41(22-14-37)63(43-25-17-39(61)18-26-43)53-31-29-45-49-33-56-50(34-55(49)65-51-11-7-5-9-47(51)57(53)59(45)65)46-30-32-54(58-48-10-6-8-12-52(48)66(56)60(46)58)64(44-27-19-40(62)20-28-44)42-23-15-38(16-24-42)36(3)4/h5,7,9-11,13-36,52H,6,8,12H2,1-4H3
InChIKeyILXPEDHQRJWOMX-UHFFFAOYSA-N
XLogP17.53
TPSA15.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine?
The IUPAC name of 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine (CID 163650582) is 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine.
What is the SMILES notation for 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine?
The canonical SMILES for 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine is CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c4cc5c(cc4n4c3c2C2=CCCCC24)c2ccc(N(c3ccc(F)cc3)c3ccc(C(C)C)cc3)c3c4ccccc4n5c23)cc1.
What is the InChIKey of 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine?
The InChIKey is ILXPEDHQRJWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F2N4/c1-35(2)37-13-21-41(22-14-37)63(43-25-17-39(61)18-26-43)53-31-29-45-49-33-56-50(34-55(49)65-51-11-7-5-9-47(51)57(53)59(45)65)46-30-32-54(58-48-10-6-8-12-52(48)66(56)60(46)58)64(44-27-19-40(62)20-28-44)42-23-15-38(16-24-42)36(3)4/h5,7,9-11,13-36,52H,6,8,12H2,1-4H3.
What are the key properties of 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine?
13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine has a molecular weight of 863.07 g/mol, XLogP of 17.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-N,28-N-bis(4-fluorophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,25,27,29-tridecaene-13,28-diamine is sourced from PubChem (CID 163650582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).