20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine

C70H59N3O — CID 166048760

IUPAC20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine
SMILESCC(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3cc4c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(C(C)C)cc6)cc5n5c6oc7ccc(C(C)(C)C)cc7c6c(c3c2)c45)cc1
InChIInChI=1S/C70H59N3O/c1-44(2)46-18-28-54(29-19-46)71(56-32-22-50(23-33-56)48-14-10-8-11-15-48)58-36-26-52-40-62-60-38-37-59(72(55-30-20-47(21-31-55)45(3)4)57-34-24-51(25-35-57)49-16-12-9-13-17-49)43-64(60)73-68(62)66(61(52)42-58)67-63-41-53(70(5,6)7)27-39-65(63)74-69(67)73/h8-45H,1-7H3
InChIKeyKHVQNODVJNASIY-UHFFFAOYSA-N
MW958.26 g/mol
LogP20.55
Rot. Bonds10

About 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine

20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine (PubChem CID 166048760) has the molecular formula C70H59N3O and a molecular weight of 958.26 g/mol. Its IUPAC name is 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine.

Molecular Properties

Compound Name20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine
PubChem CID166048760
Molecular FormulaC70H59N3O
Molecular Weight958.26 g/mol
Exact Mass957.47
IUPAC Name20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine
SMILESCC(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3cc4c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(C(C)C)cc6)cc5n5c6oc7ccc(C(C)(C)C)cc7c6c(c3c2)c45)cc1
InChIInChI=1S/C70H59N3O/c1-44(2)46-18-28-54(29-19-46)71(56-32-22-50(23-33-56)48-14-10-8-11-15-48)58-36-26-52-40-62-60-38-37-59(72(55-30-20-47(21-31-55)45(3)4)57-34-24-51(25-35-57)49-16-12-9-13-17-49)43-64(60)73-68(62)66(61(52)42-58)67-63-41-53(70(5,6)7)27-39-65(63)74-69(67)73/h8-45H,1-7H3
InChIKeyKHVQNODVJNASIY-UHFFFAOYSA-N
XLogP20.55
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.26
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine with MolForge

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Related Compounds

N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14,24,29-tritert-butyl-N-(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(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 166584284
8-N-(4-tert-butylphenyl)-3,18-diphenyl-8-N,23-N,23-N-tris(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;8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-3,18-diphenyl-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 165019608
20-tert-butyl-13-methoxy-4-methyl-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene
CID 167619443
14,24,29-tritert-butyl-N-dibenzofuran-2-yl-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138746140
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
N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-14,24,29-tritert-butyl-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-(2,5-diphenylphenyl)-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine;14,24,29-tritert-butyl-N-(6-phenyldibenzofuran-4-yl)-N-(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(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 159618691
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
5-(4-phenylphenyl)-3-N,3-N,8-N,8-N-tetrakis(4-propan-2-ylphenyl)benzo[b]carbazole-3,8-diamine
CID 139573036
11-tert-butyl-5-N,18-N-diphenyl-5-N,18-N-bis(6-propan-2-yldibenzofuran-4-yl)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-5,18-diamine
CID 139573351
10-N,27-N-bis[4-(4-tert-butylphenyl)phenyl]-10-N,27-N-dinaphthalen-2-yl-7-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine
CID 164840237
14,24,29-tritert-butyl-N-phenyl-N-(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138746118
21-tert-butyl-10-N,27-N-bis(7-tert-butyldibenzofuran-2-yl)-10-N,27-N-bis(4-fluorophenyl)-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),8,10,15,17,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine
CID 164840308

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine?
The IUPAC name of 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine (CID 166048760) is 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine.
What is the SMILES notation for 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine?
The canonical SMILES for 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine is CC(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3cc4c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(C(C)C)cc6)cc5n5c6oc7ccc(C(C)(C)C)cc7c6c(c3c2)c45)cc1.
What is the InChIKey of 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine?
The InChIKey is KHVQNODVJNASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59N3O/c1-44(2)46-18-28-54(29-19-46)71(56-32-22-50(23-33-56)48-14-10-8-11-15-48)58-36-26-52-40-62-60-38-37-59(72(55-30-20-47(21-31-55)45(3)4)57-34-24-51(25-35-57)49-16-12-9-13-17-49)43-64(60)73-68(62)66(61(52)42-58)67-63-41-53(70(5,6)7)27-39-65(63)74-69(67)73/h8-45H,1-7H3.
What are the key properties of 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine?
20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine has a molecular weight of 958.26 g/mol, XLogP of 20.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine is sourced from PubChem (CID 166048760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).