17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine

C65H57FN4O2 — CID 139355016

About 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine

17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine (PubChem CID 139355016) has the molecular formula C65H57FN4O2 and a molecular weight of 945.19 g/mol. Its IUPAC name is 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine.

Molecular Properties

• Compound Name: 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine
• PubChem CID: 139355016
• Molecular Formula: C65H57FN4O2
• Molecular Weight: 945.19 g/mol
• Exact Mass: 944.45
• IUPAC Name: 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine
• SMILES: Cc1ccc(N(C2=CC=C(C(C)(C)C)CC2)c2cc3c(c4occc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1
• InChI: InChI=1S/C65H57FN4O2/c1-40-21-31-56(67-38-40)69(47-27-23-42(24-28-47)63(3,4)5)53-36-51-59(61-49(53)33-34-71-61)60-52(65(51,44-15-10-9-11-16-44)45-17-14-18-46(66)35-45)37-54(58-50-19-12-13-20-55(50)72-62(58)60)70(57-32-22-41(2)39-68-57)48-29-25-43(26-30-48)64(6,7)8/h9-23,25-27,29-39H,24,28H2,1-8H3
• InChIKey: KYMVBYZSFRMTKV-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 58.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.19
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine?

The IUPAC name of 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine (CID 139355016) is 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine.

What is the SMILES notation for 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine?

The canonical SMILES for 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine is Cc1ccc(N(C2=CC=C(C(C)(C)C)CC2)c2cc3c(c4occc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1.

What is the InChIKey of 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine?

The InChIKey is KYMVBYZSFRMTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57FN4O2/c1-40-21-31-56(67-38-40)69(47-27-23-42(24-28-47)63(3,4)5)53-36-51-59(61-49(53)33-34-71-61)60-52(65(51,44-15-10-9-11-16-44)45-17-14-18-46(66)35-45)37-54(58-50-19-12-13-20-55(50)72-62(58)60)70(57-32-22-41(2)39-68-57)48-29-25-43(26-30-48)64(6,7)8/h9-23,25-27,29-39H,24,28H2,1-8H3.

What are the key properties of 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine?

17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine has a molecular weight of 945.19 g/mol, XLogP of 17.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-11-N-(4-tert-butylphenyl)-14-(3-fluorophenyl)-11-N,17-N-bis(5-methyl-2-pyridinyl)-14-phenyl-3,21-dioxahexacyclo[11.10.0.02,10.04,9.015,23.018,22]tricosa-1,4,6,8,10,12,15,17,19,22-decaene-11,17-diamine is sourced from PubChem (CID 139355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).