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

C68H68N2O2 — CID 155361254

About 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

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 (PubChem CID 155361254) has the molecular formula C68H68N2O2 and a molecular weight of 945.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155361254
• Molecular Formula: C68H68N2O2
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.53
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1N(c1cccc(C(C)(C)C)c1)c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(oc4cc5cc(N(c6cccc(C(C)(C)C)c6)c6c(C)cccc6C)ccc5cc42)c(C(C)C)c13
• InChI: InChI=1S/C68H68N2O2/c1-39(2)59-61-55-33-45-27-29-53(69(63-41(5)19-15-20-42(63)6)51-25-17-23-49(37-51)67(9,10)11)31-47(45)35-57(55)72-66(61)60(40(3)4)62-56-34-46-28-30-54(32-48(46)36-58(56)71-65(59)62)70(64-43(7)21-16-22-44(64)8)52-26-18-24-50(38-52)68(12,13)14/h15-40H,1-14H3
• InChIKey: PXVZNCRXWMQXRX-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1N(c1cccc(C(C)(C)C)c1)c1ccc2cc3c(cc2c1)oc1c(C(C)C)c2c(oc4cc5cc(N(c6cccc(C(C)(C)C)c6)c6c(C)cccc6C)ccc5cc42)c(C(C)C)c13.

What is the InChIKey of 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?

The InChIKey is PXVZNCRXWMQXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2O2/c1-39(2)59-61-55-33-45-27-29-53(69(63-41(5)19-15-20-42(63)6)51-25-17-23-49(37-51)67(9,10)11)31-47(45)35-57(55)72-66(61)60(40(3)4)62-56-34-46-28-30-54(32-48(46)36-58(56)71-65(59)62)70(64-43(7)21-16-22-44(64)8)52-26-18-24-50(38-52)68(12,13)14/h15-40H,1-14H3.

What are the key properties of 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?

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 has a molecular weight of 945.30 g/mol, XLogP of 20.81, 8 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(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 is sourced from PubChem (CID 155361254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).