2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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

C58H48N2O2 — CID 155361166

IUPAC2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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
SMILESCc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)oc1c(C(C)(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4)c4c(C)cccc4C)ccc3cc12
InChIInChI=1S/C58H48N2O2/c1-35-16-14-17-36(2)55(35)59(43-20-10-8-11-21-43)45-26-24-39-30-47-48-34-52-53(54(58(5,6)7)57(48)62-50(47)32-41(39)28-45)49-31-40-25-27-46(29-42(40)33-51(49)61-52)60(44-22-12-9-13-23-44)56-37(3)18-15-19-38(56)4/h8-34H,1-7H3
InChIKeyZRJPMBOTONMZRT-UHFFFAOYSA-N
MW805.03 g/mol
LogP17.26
Rot. Bonds6

About 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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

2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 (PubChem CID 155361166) has the molecular formula C58H48N2O2 and a molecular weight of 805.03 g/mol. Its IUPAC name is 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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.

Molecular Properties

Compound Name2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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
PubChem CID155361166
Molecular FormulaC58H48N2O2
Molecular Weight805.03 g/mol
Exact Mass804.37
IUPAC Name2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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
SMILESCc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)oc1c(C(C)(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4)c4c(C)cccc4C)ccc3cc12
InChIInChI=1S/C58H48N2O2/c1-35-16-14-17-36(2)55(35)59(43-20-10-8-11-21-43)45-26-24-39-30-47-48-34-52-53(54(58(5,6)7)57(48)62-50(47)32-41(39)28-45)49-31-40-25-27-46(29-42(40)33-51(49)61-52)60(44-22-12-9-13-23-44)56-37(3)18-15-19-38(56)4/h8-34H,1-7H3
InChIKeyZRJPMBOTONMZRT-UHFFFAOYSA-N
XLogP17.26
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 ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 with MolForge

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Related Compounds

2-tert-butyl-9-N,9-N,23-N,23-N-tetraphenyl-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 155363069
2,16-ditert-butyl-9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-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 155361939
2-tert-butyl-9-N,23-N-bis(2,3-dimethylphenyl)-9-N,23-N-diphenyl-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;2-tert-butyl-9-N,23-N-bis(2-methylphenyl)-9-N,23-N-diphenyl-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;2-tert-butyl-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-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine;2-tert-butyl-9-N,9-N,23-N,23-N-tetrakis(2,3-dimethylphenyl)-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;2-tert-butyl-9-N,9-N,23-N,23-N-tetrakis(2-methylphenyl)-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;2-tert-butyl-9-N,9-N,23-N,23-N-tetraphenyl-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 162126582
2-tert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(2-methylphenyl)-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 155360289
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(2,6-dimethylphenyl)-9-N,23-N-bis(3-phenylphenyl)-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 155362426
8-N,23-N-bis(2,6-dimethylphenyl)-8-N,23-N-bis(4-phenylphenyl)-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 155362728
9-N,23-N-bis(2,6-dimethylphenyl)-16-phenyl-9-N,23-N-bis(4-phenylphenyl)-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 155362152
7-N,17-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-7-N,17-N-diphenyl-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 147400011
9-N,23-N-bis(3-methyldibenzofuran-4-yl)-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 155363192
9-N,23-N-bis(3-tert-butylphenyl)-9-N,23-N-bis(2,6-dimethylphenyl)-2,16-di(propan-2-yl)-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 155361254
9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile
CID 155360729

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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?
The IUPAC name of 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 155361166) is 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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.
What is the SMILES notation for 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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?
The canonical SMILES for 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 is Cc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)oc1c(C(C)(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4)c4c(C)cccc4C)ccc3cc12.
What is the InChIKey of 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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?
The InChIKey is ZRJPMBOTONMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2O2/c1-35-16-14-17-36(2)55(35)59(43-20-10-8-11-21-43)45-26-24-39-30-47-48-34-52-53(54(58(5,6)7)57(48)62-50(47)32-41(39)28-45)49-31-40-25-27-46(29-42(40)33-51(49)61-52)60(44-22-12-9-13-23-44)56-37(3)18-15-19-38(56)4/h8-34H,1-7H3.
What are the key properties of 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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?
2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 has a molecular weight of 805.03 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-N,23-N-bis(2,6-dimethylphenyl)-9-N,23-N-diphenyl-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 is sourced from PubChem (CID 155361166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).