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

C68H48N2O4 — CID 155360289

About 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

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 (PubChem CID 155360289) has the molecular formula C68H48N2O4 and a molecular weight of 957.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155360289
• Molecular Formula: C68H48N2O4
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.36
• IUPAC Name: 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
• SMILES: Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4C)c4cccc5c4oc4ccccc45)ccc3cc12)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C68H48N2O4/c1-39-16-6-10-22-54(39)69(56-24-14-20-49-47-18-8-12-26-58(47)72-65(49)56)45-30-28-41-34-51-52-38-62-63(64(68(3,4)5)67(52)74-60(51)36-43(41)32-45)53-35-42-29-31-46(33-44(42)37-61(53)71-62)70(55-23-11-7-17-40(55)2)57-25-15-21-50-48-19-9-13-27-59(48)73-66(50)57/h6-38H,1-5H3
• InChIKey: NNZWDKOPDIGPNF-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C(C)(C)C)c2c(cc13)oc1cc3cc(N(c4ccccc4C)c4cccc5c4oc4ccccc45)ccc3cc12)c1cccc2c1oc1ccccc12.

What is the InChIKey of 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?

The InChIKey is NNZWDKOPDIGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O4/c1-39-16-6-10-22-54(39)69(56-24-14-20-49-47-18-8-12-26-58(47)72-65(49)56)45-30-28-41-34-51-52-38-62-63(64(68(3,4)5)67(52)74-60(51)36-43(41)32-45)53-35-42-29-31-46(33-44(42)37-61(53)71-62)70(55-23-11-7-17-40(55)2)57-25-15-21-50-48-19-9-13-27-59(48)73-66(50)57/h6-38H,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 957.14 g/mol, XLogP of 20.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155360289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).