7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C62H48F2N4 — CID 163673901

IUPAC7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
SMILESCC(C)(C)c1cccc2c3c(N(c4ccccc4)c4ccccc4F)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2ccccc2F)c2c3cccc(C(C)(C)C)c3n6c12
InChIInChI=1S/C62H48F2N4/c1-61(2,3)45-25-17-23-41-55-51(65(37-19-9-7-10-20-37)49-29-15-13-27-47(49)63)33-31-39-43-36-54-44(35-53(43)67(57(41)45)59(39)55)40-32-34-52(66(38-21-11-8-12-22-38)50-30-16-14-28-48(50)64)56-42-24-18-26-46(62(4,5)6)58(42)68(54)60(40)56/h7-36H,1-6H3
InChIKeyJEYXHXBRORMWEY-UHFFFAOYSA-N
MW887.09 g/mol
LogP17.80
Rot. Bonds6

About 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 163673901) has the molecular formula C62H48F2N4 and a molecular weight of 887.09 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

Compound Name7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
PubChem CID163673901
Molecular FormulaC62H48F2N4
Molecular Weight887.09 g/mol
Exact Mass886.38
IUPAC Name7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
SMILESCC(C)(C)c1cccc2c3c(N(c4ccccc4)c4ccccc4F)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2ccccc2F)c2c3cccc(C(C)(C)C)c3n6c12
InChIInChI=1S/C62H48F2N4/c1-61(2,3)45-25-17-23-41-55-51(65(37-19-9-7-10-20-37)49-29-15-13-27-47(49)63)33-31-39-43-36-54-44(35-53(43)67(57(41)45)59(39)55)40-32-34-52(66(38-21-11-8-12-22-38)50-30-16-14-28-48(50)64)56-42-24-18-26-46(62(4,5)6)58(42)68(54)60(40)56/h7-36H,1-6H3
InChIKeyJEYXHXBRORMWEY-UHFFFAOYSA-N
XLogP17.80
TPSA15.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.09
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?
The IUPAC name of 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 163673901) is 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.
What is the SMILES notation for 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?
The canonical SMILES for 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1cccc2c3c(N(c4ccccc4)c4ccccc4F)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2ccccc2F)c2c3cccc(C(C)(C)C)c3n6c12.
What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?
The InChIKey is JEYXHXBRORMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48F2N4/c1-61(2,3)45-25-17-23-41-55-51(65(37-19-9-7-10-20-37)49-29-15-13-27-47(49)63)33-31-39-43-36-54-44(35-53(43)67(57(41)45)59(39)55)40-32-34-52(66(38-21-11-8-12-22-38)50-30-16-14-28-48(50)64)56-42-24-18-26-46(62(4,5)6)58(42)68(54)60(40)56/h7-36H,1-6H3.
What are the key properties of 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?
7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 887.09 g/mol, XLogP of 17.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-ditert-butyl-13-N,28-N-bis(2-fluorophenyl)-13-N,28-N-diphenyl-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 163673901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).