28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine

C63H53F2N3 — CID 164840225

IUPAC28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
SMILESCc1cc(C)cc(N(c2ccc(F)cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(ccc5c4c4cc(C(C)(C)C)cc6c7ccc(N(c8ccc(F)cc8)c8cc(C)cc(C)c8)cc7n5c64)c2-3)c1
InChIInChI=1S/C63H53F2N3/c1-36-26-37(2)29-47(28-36)66(43-14-10-41(64)11-15-43)45-19-21-52-56(34-45)63(8,9)55-24-22-51-50(59(52)55)23-25-57-60(51)54-33-40(62(5,6)7)32-53-49-20-18-46(35-58(49)68(57)61(53)54)67(44-16-12-42(65)13-17-44)48-30-38(3)27-39(4)31-48/h10-35H,1-9H3
InChIKeyZZJQVFNJTQDSDB-UHFFFAOYSA-N
MW890.13 g/mol
LogP18.05
Rot. Bonds6

About 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine

28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine (PubChem CID 164840225) has the molecular formula C63H53F2N3 and a molecular weight of 890.13 g/mol. Its IUPAC name is 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine.

Molecular Properties

Compound Name28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
PubChem CID164840225
Molecular FormulaC63H53F2N3
Molecular Weight890.13 g/mol
Exact Mass889.42
IUPAC Name28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine
SMILESCc1cc(C)cc(N(c2ccc(F)cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(ccc5c4c4cc(C(C)(C)C)cc6c7ccc(N(c8ccc(F)cc8)c8cc(C)cc(C)c8)cc7n5c64)c2-3)c1
InChIInChI=1S/C63H53F2N3/c1-36-26-37(2)29-47(28-36)66(43-14-10-41(64)11-15-43)45-19-21-52-56(34-45)63(8,9)55-24-22-51-50(59(52)55)23-25-57-60(51)54-33-40(62(5,6)7)32-53-49-20-18-46(35-58(49)68(57)61(53)54)67(44-16-12-42(65)13-17-44)48-30-38(3)27-39(4)31-48/h10-35H,1-9H3
InChIKeyZZJQVFNJTQDSDB-UHFFFAOYSA-N
XLogP18.05
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.13
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine with MolForge

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Related Compounds

5-(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(3,5-dimethylphenyl)-7,7-dimethylbenzo[g]fluoren-9-amine
CID 126498123
26-tert-butyl-7,7-dimethyl-10-N,10-N,22-N,22-N-tetrakis(3-phenylphenyl)-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(30),20,22,24(29),25,27-tetradecaene-10,22-diamine
CID 164840295
14,24,29-tritert-butyl-N,N-bis(3,4,5-trimethylphenyl)-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 138745945
9,14,24,29-tetratert-butyl-3-N,18-N-bis(9,9-dimethylfluoren-2-yl)-3-N,18-N-bis(3-methylphenyl)-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-pentadecaene-3,18-diamine
CID 171449587
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N-(3,5-dimethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290624
4-N,4-N-bis(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)-1-N,1-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,4-diamine
CID 163965613
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
5-N-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5-N,16-N,16-N-tris(3,5-dimethylphenyl)-8,8,13,13-tetramethylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 70923447
13-tert-butyl-6-N,23-N-bis(3-cyclohexylphenyl)-3,3-dimethyl-6-N,23-N-diphenyl-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.017,22]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19,21,23-dodecaene-6,23-diamine
CID 166048648
2-tert-butyl-N,N,5-tris(4-tert-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-9-amine
CID 66805214
8-N,23-N-bis(9,9-dimethylfluoren-3-yl)-8-N,23-N-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 138745094
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
CID 138745109

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine?
The IUPAC name of 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine (CID 164840225) is 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine.
What is the SMILES notation for 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine?
The canonical SMILES for 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine is Cc1cc(C)cc(N(c2ccc(F)cc2)c2ccc3c(c2)C(C)(C)c2ccc4c(ccc5c4c4cc(C(C)(C)C)cc6c7ccc(N(c8ccc(F)cc8)c8cc(C)cc(C)c8)cc7n5c64)c2-3)c1.
What is the InChIKey of 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine?
The InChIKey is ZZJQVFNJTQDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53F2N3/c1-36-26-37(2)29-47(28-36)66(43-14-10-41(64)11-15-43)45-19-21-52-56(34-45)63(8,9)55-24-22-51-50(59(52)55)23-25-57-60(51)54-33-40(62(5,6)7)32-53-49-20-18-46(35-58(49)68(57)61(53)54)67(44-16-12-42(65)13-17-44)48-30-38(3)27-39(4)31-48/h10-35H,1-9H3.
What are the key properties of 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine?
28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine has a molecular weight of 890.13 g/mol, XLogP of 18.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-10-N,22-N-bis(3,5-dimethylphenyl)-10-N,22-N-bis(4-fluorophenyl)-7,7-dimethyl-19-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8(13),9,11,16,20(25),21,23,26(30),27-tetradecaene-10,22-diamine is sourced from PubChem (CID 164840225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).