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

C72H52N2O2 — CID 155362152

About 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

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 (PubChem CID 155362152) has the molecular formula C72H52N2O2 and a molecular weight of 977.22 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155362152
• Molecular Formula: C72H52N2O2
• Molecular Weight: 977.22 g/mol
• Exact Mass: 976.40
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2cc3c(cc2c1)oc1c(-c2ccccc2)c2oc4cc5cc(N(c6ccc(-c7ccccc7)cc6)c6c(C)cccc6C)ccc5cc4c2cc13
• InChI: InChI=1S/C72H52N2O2/c1-45-16-14-17-46(2)69(45)73(58-32-26-51(27-33-58)49-20-8-5-9-21-49)60-36-30-54-40-62-64-44-65-63-41-55-31-37-61(74(70-47(3)18-15-19-48(70)4)59-34-28-52(29-35-59)50-22-10-6-11-23-50)39-57(55)43-67(63)76-72(65)68(53-24-12-7-13-25-53)71(64)75-66(62)42-56(54)38-60/h5-44H,1-4H3
• InChIKey: ZBPACHOUUJLRJP-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.22
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2cc3c(cc2c1)oc1c(-c2ccccc2)c2oc4cc5cc(N(c6ccc(-c7ccccc7)cc6)c6c(C)cccc6C)ccc5cc4c2cc13.

What is the InChIKey of 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?

The InChIKey is ZBPACHOUUJLRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52N2O2/c1-45-16-14-17-46(2)69(45)73(58-32-26-51(27-33-58)49-20-8-5-9-21-49)60-36-30-54-40-62-64-44-65-63-41-55-31-37-61(74(70-47(3)18-15-19-48(70)4)59-34-28-52(29-35-59)50-22-10-6-11-23-50)39-57(55)43-67(63)76-72(65)68(53-24-12-7-13-25-53)71(64)75-66(62)42-56(54)38-60/h5-44H,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 977.22 g/mol, XLogP of 20.97, 9 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(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 is sourced from PubChem (CID 155362152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).