12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine

C77H61N3O3 — CID 146209919

IUPAC12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
SMILESCc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1oc1ccccc13)-c1c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3C)c3oc4ccccc4c13)C21c2ccccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C77H61N3O3/c1-46-22-9-14-28-58(46)78(50-40-36-48(37-41-50)75(3,4)5)62-44-56-70(68-52-24-11-18-32-64(52)82-73(62)68)71-57(77(56)54-26-13-16-30-60(54)80-61-31-17-20-34-66(61)81-67-35-21-27-55(77)72(67)80)45-63(74-69(71)53-25-12-19-33-65(53)83-74)79(59-29-15-10-23-47(59)2)51-42-38-49(39-43-51)76(6,7)8/h9-45H,1-8H3
InChIKeyDRRCQYQUKXCSLU-UHFFFAOYSA-N
MW1076.35 g/mol
LogP21.89
Rot. Bonds6

About 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine (PubChem CID 146209919) has the molecular formula C77H61N3O3 and a molecular weight of 1076.35 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine.

Molecular Properties

Compound Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
PubChem CID146209919
Molecular FormulaC77H61N3O3
Molecular Weight1076.35 g/mol
Exact Mass1075.47
IUPAC Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
SMILESCc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1oc1ccccc13)-c1c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3C)c3oc4ccccc4c13)C21c2ccccc2N2c3ccccc3Oc3cccc1c32
InChIInChI=1S/C77H61N3O3/c1-46-22-9-14-28-58(46)78(50-40-36-48(37-41-50)75(3,4)5)62-44-56-70(68-52-24-11-18-32-64(52)82-73(62)68)71-57(77(56)54-26-13-16-30-60(54)80-61-31-17-20-34-66(61)81-67-35-21-27-55(77)72(67)80)45-63(74-69(71)53-25-12-19-33-65(53)83-74)79(59-29-15-10-23-47(59)2)51-42-38-49(39-43-51)76(6,7)8/h9-45H,1-8H3
InChIKeyDRRCQYQUKXCSLU-UHFFFAOYSA-N
XLogP21.89
TPSA45.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.35
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine with MolForge

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Related Compounds

12-N',18-N'-bis(4-tert-butylphenyl)-12-N',18-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,15'-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene]-12',18'-diamine
CID 138735302
9-N',9-N',15-N',15-N'-tetrakis(4-tert-butylphenyl)-23',23'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine
CID 146209881
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163583264
6-N,6-N,31-N,31-N-tetrakis(4-tert-butylphenyl)-3,3,34,34-tetramethyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine;3,3,34,34-tetramethyl-6-N,31-N-bis(2-methylphenyl)-6-N,31-N-diphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine;17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetrakis(2-methylphenyl)-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine;17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetraphenyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine
CID 157176243
12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
CID 153444083
14-N,31-N-bis(4-tert-butylphenyl)-14-N,31-N-bis(2-methylphenyl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene-14,31-diamine
CID 134561116
5-N',5-N',9-N',9-N'-tetrakis(4-tert-butylphenyl)-12',12'-dimethylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
CID 146209884
N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
CID 163536549
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]-4'-amine
CID 167116671
5-N',9-N'-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-2-yl)-12',12'-dimethyl-5-N',9-N'-bis(2-methylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
CID 146209811
9-N',15-N'-bis(4-tert-butylphenyl)-23',23'-dimethyl-9-N',15-N'-bis(4-trimethylsilylphenyl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,12'-hexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene]-9',15'-diamine
CID 153444085
5-N',9-N'-di(dibenzofuran-4-yl)-12',12'-dimethyl-5-N',9-N'-dinaphthalen-2-ylspiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,7'-indeno[1,2-a]fluorene]-5',9'-diamine
CID 146209834

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?
The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine (CID 146209919) is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine.
What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?
The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine is Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1cc2c(c3c1oc1ccccc13)-c1c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3C)c3oc4ccccc4c13)C21c2ccccc2N2c3ccccc3Oc3cccc1c32.
What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?
The InChIKey is DRRCQYQUKXCSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H61N3O3/c1-46-22-9-14-28-58(46)78(50-40-36-48(37-41-50)75(3,4)5)62-44-56-70(68-52-24-11-18-32-64(52)82-73(62)68)71-57(77(56)54-26-13-16-30-60(54)80-61-31-17-20-34-66(61)81-67-35-21-27-55(77)72(67)80)45-63(74-69(71)53-25-12-19-33-65(53)83-74)79(59-29-15-10-23-47(59)2)51-42-38-49(39-43-51)76(6,7)8/h9-45H,1-8H3.
What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine has a molecular weight of 1076.35 g/mol, XLogP of 21.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(2-methylphenyl)spiro[10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,14'-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine is sourced from PubChem (CID 146209919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).