9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine

C67H63N3O — CID 164840275

IUPAC9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)oc2cc4c(ccc5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C)c(C)c7)c7c8cc(C(C)C)ccc8n(c45)c67)cc23)cc1C
InChIInChI=1S/C67H63N3O/c1-39(2)44-16-31-59-58(35-44)63-60(69(51-22-14-41(4)43(6)34-51)49-25-19-47(20-26-49)67(10,11)12)32-30-55-54-28-15-45-36-57-53-29-27-52(37-61(53)71-62(57)38-56(45)64(54)70(59)65(55)63)68(50-21-13-40(3)42(5)33-50)48-23-17-46(18-24-48)66(7,8)9/h13-39H,1-12H3
InChIKeyMDUSKMMWWFIOHF-UHFFFAOYSA-N
MW926.26 g/mol
LogP19.78
Rot. Bonds7

About 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine

9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine (PubChem CID 164840275) has the molecular formula C67H63N3O and a molecular weight of 926.26 g/mol. Its IUPAC name is 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine.

Molecular Properties

Compound Name9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine
PubChem CID164840275
Molecular FormulaC67H63N3O
Molecular Weight926.26 g/mol
Exact Mass925.50
IUPAC Name9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)oc2cc4c(ccc5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C)c(C)c7)c7c8cc(C(C)C)ccc8n(c45)c67)cc23)cc1C
InChIInChI=1S/C67H63N3O/c1-39(2)44-16-31-59-58(35-44)63-60(69(51-22-14-41(4)43(6)34-51)49-25-19-47(20-26-49)67(10,11)12)32-30-55-54-28-15-45-36-57-53-29-27-52(37-61(53)71-62(57)38-56(45)64(54)70(59)65(55)63)68(50-21-13-40(3)42(5)33-50)48-23-17-46(18-24-48)66(7,8)9/h13-39H,1-12H3
InChIKeyMDUSKMMWWFIOHF-UHFFFAOYSA-N
XLogP19.78
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.26
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine with MolForge

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Related Compounds

26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine
CID 164840283
9-tert-butyl-28-N-(3-tert-butylphenyl)-24-propan-2-yl-13-N-(3-propan-2-ylphenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167343586
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
23-tert-butyl-9-N,27-N-bis(9,9-dimethylfluoren-2-yl)-9-N,27-N-diphenyl-6-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.020,25.026,30]triaconta-1(30),2(18),3,5(13),7(12),8,10,14,16,20(25),21,23,26,28-tetradecaene-9,27-diamine
CID 164840340
9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 167343468
7-N,7-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,19-diamine
CID 155007853
9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841641
13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 168724251
10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-bis(4-phenylphenyl)-13-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3,5,7(12),8,10,14,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
CID 164840282
9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841454
8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,8-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 158366326
8-N,23-N-bis(3-propan-2-ylphenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;7-N,17-N-di(dibenzofuran-3-yl)-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;7-N,17-N-diphenyl-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;8-N,8-N,23-N,23-N-tetraphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 159801008

Frequently Asked Questions

What is the IUPAC name of 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine?
The IUPAC name of 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine (CID 164840275) is 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine.
What is the SMILES notation for 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine?
The canonical SMILES for 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)oc2cc4c(ccc5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C)c(C)c7)c7c8cc(C(C)C)ccc8n(c45)c67)cc23)cc1C.
What is the InChIKey of 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine?
The InChIKey is MDUSKMMWWFIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63N3O/c1-39(2)44-16-31-59-58(35-44)63-60(69(51-22-14-41(4)43(6)34-51)49-25-19-47(20-26-49)67(10,11)12)32-30-55-54-28-15-45-36-57-53-29-27-52(37-61(53)71-62(57)38-56(45)64(54)70(59)65(55)63)68(50-21-13-40(3)42(5)33-50)48-23-17-46(18-24-48)66(7,8)9/h13-39H,1-12H3.
What are the key properties of 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine?
9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine has a molecular weight of 926.26 g/mol, XLogP of 19.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,22-N-bis(4-tert-butylphenyl)-9-N,22-N-bis(3,4-dimethylphenyl)-26-propan-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7(12),8,10,14,16,19(30),20,22,24(29),25,27-tetradecaene-9,22-diamine is sourced from PubChem (CID 164840275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).