2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

C54H40N2O2 — CID 155360712

IUPAC2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2c(C)c3c(oc5cc6cc(N(c7ccccc7)c7cccc(C)c7)ccc6cc53)c(C)c24)c1
InChIInChI=1S/C54H40N2O2/c1-33-13-11-19-43(25-33)55(41-15-7-5-8-16-41)45-23-21-37-29-47-49(31-39(37)27-45)57-53-36(4)52-48-30-38-22-24-46(28-40(38)32-50(48)58-54(52)35(3)51(47)53)56(42-17-9-6-10-18-42)44-20-12-14-34(2)26-44/h5-32H,1-4H3
InChIKeyYCSFQYXYJIWGMM-UHFFFAOYSA-N
MW748.93 g/mol
LogP15.97
Rot. Bonds6

About 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155360712) has the molecular formula C54H40N2O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

Compound Name2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
PubChem CID155360712
Molecular FormulaC54H40N2O2
Molecular Weight748.93 g/mol
Exact Mass748.31
IUPAC Name2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2c(C)c3c(oc5cc6cc(N(c7ccccc7)c7cccc(C)c7)ccc6cc53)c(C)c24)c1
InChIInChI=1S/C54H40N2O2/c1-33-13-11-19-43(25-33)55(41-15-7-5-8-16-41)45-23-21-37-29-47-49(31-39(37)27-45)57-53-36(4)52-48-30-38-22-24-46(28-40(38)32-50(48)58-54(52)35(3)51(47)53)56(42-17-9-6-10-18-42)44-20-12-14-34(2)26-44/h5-32H,1-4H3
InChIKeyYCSFQYXYJIWGMM-UHFFFAOYSA-N
XLogP15.97
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine with MolForge

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Related Compounds

2,16-dimethyl-9-N,9-N,23-N,23-N-tetraphenyl-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 155361604
2,16-dimethyl-9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-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 155362157
8-N,23-N-bis(2,6-dimethylphenyl)-15,16-dimethyl-8-N,23-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155362989
9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-2-propan-2-yl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155362324
8-N,23-N-diphenyl-8-N,23-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155361500
9-N,23-N-bis(4-tert-butylphenyl)-2-methyl-9-N,23-N-diphenyl-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;9-N,23-N-bis(4-ethylphenyl)-2-methyl-9-N,23-N-diphenyl-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;2-methyl-9-N,9-N,23-N,23-N-tetrakis(3-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;9-N,9-N,23-N,23-N-tetrakis(4-ethylphenyl)-2-methyl-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 159005093
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362774
9-N,23-N-bis(2,5-dimethylphenyl)-16-methyl-9-N,23-N-diphenyl-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 155360913
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N-diphenyl-16-propan-2-yl-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 155361632
9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155361228
3-methyl-N-(3-methylphenyl)-2-[7-(N-(3-methylphenyl)anilino)-3-(1-phenylethenyl)benzo[f][1]benzofuran-2-yl]-N-phenylbenzo[f][1]benzofuran-7-amine
CID 155360615

Frequently Asked Questions

What is the IUPAC name of 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?
The IUPAC name of 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155360712) is 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.
What is the SMILES notation for 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?
The canonical SMILES for 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2c(C)c3c(oc5cc6cc(N(c7ccccc7)c7cccc(C)c7)ccc6cc53)c(C)c24)c1.
What is the InChIKey of 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?
The InChIKey is YCSFQYXYJIWGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O2/c1-33-13-11-19-43(25-33)55(41-15-7-5-8-16-41)45-23-21-37-29-47-49(31-39(37)27-45)57-53-36(4)52-48-30-38-22-24-46(28-40(38)32-50(48)58-54(52)35(3)51(47)53)56(42-17-9-6-10-18-42)44-20-12-14-34(2)26-44/h5-32H,1-4H3.
What are the key properties of 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?
2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 748.93 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155360712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).