28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine

C64H45N3O — CID 164840198

About 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine

28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine (PubChem CID 164840198) has the molecular formula C64H45N3O and a molecular weight of 882.15 g/mol. Its IUPAC name is 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine.

Molecular Properties

• Compound Name: 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
• PubChem CID: 164840198
• Molecular Formula: C64H45N3O
• Molecular Weight: 882.15 g/mol
• Exact Mass: 881.42
• IUPAC Name: 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3c(c2)oc2ccc4cc5c(cc4c23)c2cc(C(C)(C)C)cc3c4ccc(N(c6ccc7ccccc7c6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc4n5c32)c([2H])c1[2H]
• InChI: InChI=1S/C64H45N3O/c1-64(2,3)45-35-56-52-29-27-50(65(46-18-6-4-7-19-46)48-25-22-40-14-10-12-16-42(40)32-48)37-59(52)67-58-34-44-24-31-60-62(54(44)39-55(58)57(36-45)63(56)67)53-30-28-51(38-61(53)68-60)66(47-20-8-5-9-21-47)49-26-23-41-15-11-13-17-43(41)33-49/h4-39H,1-3H3/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D
• InChIKey: KMMBNXCMZFCPJL-RPXWVYKSSA-N
• XLogP: 18.43
• TPSA: 24.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.15
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?

The IUPAC name of 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine (CID 164840198) is 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine.

What is the SMILES notation for 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?

The canonical SMILES for 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine is [2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3c(c2)oc2ccc4cc5c(cc4c23)c2cc(C(C)(C)C)cc3c4ccc(N(c6ccc7ccccc7c6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc4n5c32)c([2H])c1[2H].

What is the InChIKey of 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?

The InChIKey is KMMBNXCMZFCPJL-RPXWVYKSSA-N. The full InChI is InChI=1S/C64H45N3O/c1-64(2,3)45-35-56-52-29-27-50(65(46-18-6-4-7-19-46)48-25-22-40-14-10-12-16-42(40)32-48)37-59(52)67-58-34-44-24-31-60-62(54(44)39-55(58)57(36-45)63(56)67)53-30-28-51(38-61(53)68-60)66(47-20-8-5-9-21-47)49-26-23-41-15-11-13-17-43(41)33-49/h4-39H,1-3H3/i4D,5D,6D,7D,8D,9D,18D,19D,20D,21D.

What are the key properties of 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?

28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine has a molecular weight of 882.15 g/mol, XLogP of 18.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine is sourced from PubChem (CID 164840198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).