9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine

C58H48N2O2 — CID 155362200

IUPAC9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
SMILESCc1ccc(N(c2cc(C)c(C)c(C)c2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C)cc5)c5cc(C)c(C)c(C)c5)cc4ccc63)c2)cc1
InChIInChI=1S/C58H48N2O2/c1-33-9-15-43(16-10-33)59(47-25-35(3)39(7)36(4)26-47)45-19-23-49-41(29-45)13-21-51-53-31-54-52-22-14-42-30-46(20-24-50(42)58(52)62-56(54)32-55(53)61-57(49)51)60(44-17-11-34(2)12-18-44)48-27-37(5)40(8)38(6)28-48/h9-32H,1-8H3
InChIKeyYCSNJAVQCWTNCO-UHFFFAOYSA-N
MW805.03 g/mol
LogP17.20
Rot. Bonds6

About 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine

9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine (PubChem CID 155362200) has the molecular formula C58H48N2O2 and a molecular weight of 805.03 g/mol. Its IUPAC name is 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine.

Molecular Properties

Compound Name9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
PubChem CID155362200
Molecular FormulaC58H48N2O2
Molecular Weight805.03 g/mol
Exact Mass804.37
IUPAC Name9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
SMILESCc1ccc(N(c2cc(C)c(C)c(C)c2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C)cc5)c5cc(C)c(C)c(C)c5)cc4ccc63)c2)cc1
InChIInChI=1S/C58H48N2O2/c1-33-9-15-43(16-10-33)59(47-25-35(3)39(7)36(4)26-47)45-19-23-49-41(29-45)13-21-51-53-31-54-52-22-14-42-30-46(20-24-50(42)58(52)62-56(54)32-55(53)61-57(49)51)60(44-17-11-34(2)12-18-44)48-27-37(5)40(8)38(6)28-48/h9-32H,1-8H3
InChIKeyYCSNJAVQCWTNCO-UHFFFAOYSA-N
XLogP17.20
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.03
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine with MolForge

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Related Compounds

9-N,9-N,23-N,23-N-tetrakis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155360714
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155361491
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359544
9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis[4-(2-phenylpropan-2-yl)phenyl]-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 162153533
9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155362187
9-N,23-N-bis(6-tert-butyldibenzofuran-2-yl)-9-N,23-N-bis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
CID 155360264
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 146497288
7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497116
8-N,23-N-di(dibenzofuran-2-yl)-8-N,23-N-bis(4-methylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155360844
8-N,8-N,23-N,23-N-tetrakis(3,4-dimethylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155359484
8-N,23-N-bis[4-(trifluoromethyl)phenyl]-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361389
4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile
CID 158410603

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?
The IUPAC name of 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine (CID 155362200) is 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine.
What is the SMILES notation for 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?
The canonical SMILES for 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine is Cc1ccc(N(c2cc(C)c(C)c(C)c2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C)cc5)c5cc(C)c(C)c(C)c5)cc4ccc63)c2)cc1.
What is the InChIKey of 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?
The InChIKey is YCSNJAVQCWTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2O2/c1-33-9-15-43(16-10-33)59(47-25-35(3)39(7)36(4)26-47)45-19-23-49-41(29-45)13-21-51-53-31-54-52-22-14-42-30-46(20-24-50(42)58(52)62-56(54)32-55(53)61-57(49)51)60(44-17-11-34(2)12-18-44)48-27-37(5)40(8)38(6)28-48/h9-32H,1-8H3.
What are the key properties of 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?
9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine has a molecular weight of 805.03 g/mol, XLogP of 17.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,23-N-bis(4-methylphenyl)-9-N,23-N-bis(3,4,5-trimethylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine is sourced from PubChem (CID 155362200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).