14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene

C100H126N4O4 — CID 102408073

IUPAC14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
SMILESCCCCCCCCCCOc1ccc(-c2cc3nc4c5cc(C(C)(C)C)cc6c7nc8cc(-c9ccc(OCCCCCCCCCC)cc9)c(-c9ccc(OCCCCCCCCCC)cc9)cc8nc7c7cc(C(C)(C)C)cc(c4nc3cc2-c2ccc(OCCCCCCCCCC)cc2)c7c56)cc1
InChIInChI=1S/C100H126N4O4/c1-11-15-19-23-27-31-35-39-59-105-77-51-43-71(44-52-77)81-67-89-90(68-82(81)72-45-53-78(54-46-72)106-60-40-36-32-28-24-20-16-12-2)102-96-86-64-76(100(8,9)10)66-88-94(86)93-85(95(96)101-89)63-75(99(5,6)7)65-87(93)97-98(88)104-92-70-84(74-49-57-80(58-50-74)108-62-42-38-34-30-26-22-18-14-4)83(69-91(92)103-97)73-47-55-79(56-48-73)107-61-41-37-33-29-25-21-17-13-3/h43-58,63-70H,11-42,59-62H2,1-10H3
InChIKeyUXFPITCTIQAQBU-UHFFFAOYSA-N
MW1448.13 g/mol
LogP30.12
Rot. Bonds44

About 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene

14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene (PubChem CID 102408073) has the molecular formula C100H126N4O4 and a molecular weight of 1448.13 g/mol. Its IUPAC name is 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene.

Molecular Properties

Compound Name14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
PubChem CID102408073
Molecular FormulaC100H126N4O4
Molecular Weight1448.13 g/mol
Exact Mass1446.98
IUPAC Name14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
SMILESCCCCCCCCCCOc1ccc(-c2cc3nc4c5cc(C(C)(C)C)cc6c7nc8cc(-c9ccc(OCCCCCCCCCC)cc9)c(-c9ccc(OCCCCCCCCCC)cc9)cc8nc7c7cc(C(C)(C)C)cc(c4nc3cc2-c2ccc(OCCCCCCCCCC)cc2)c7c56)cc1
InChIInChI=1S/C100H126N4O4/c1-11-15-19-23-27-31-35-39-59-105-77-51-43-71(44-52-77)81-67-89-90(68-82(81)72-45-53-78(54-46-72)106-60-40-36-32-28-24-20-16-12-2)102-96-86-64-76(100(8,9)10)66-88-94(86)93-85(95(96)101-89)63-75(99(5,6)7)65-87(93)97-98(88)104-92-70-84(74-49-57-80(58-50-74)108-62-42-38-34-30-26-22-18-14-4)83(69-91(92)103-97)73-47-55-79(56-48-73)107-61-41-37-33-29-25-21-17-13-3/h43-58,63-70H,11-42,59-62H2,1-10H3
InChIKeyUXFPITCTIQAQBU-UHFFFAOYSA-N
XLogP30.12
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.13
LogP ≤ 530.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene with MolForge

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Related Compounds

13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 102283941
13,29-ditert-butyl-6,7,21,22-tetrahexadecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 102283940
18-tert-butyl-14,22-bis(4-hexoxyphenyl)-5-(trifluoromethyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3(8),4,6,9,11,13(23),14,16,18,20(24),21-dodecaene
CID 153341627
18-tert-butyl-14,22-bis(4-hexoxyphenyl)hexacyclo[14.6.2.02,11.03,8.013,23.020,24]tetracosa-1,3,5,7,9,11,13(23),14,16,18,20(24),21-dodecaene
CID 155766371
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
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CID 139123060

Frequently Asked Questions

What is the IUPAC name of 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene?
The IUPAC name of 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene (CID 102408073) is 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene.
What is the SMILES notation for 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene?
The canonical SMILES for 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene is CCCCCCCCCCOc1ccc(-c2cc3nc4c5cc(C(C)(C)C)cc6c7nc8cc(-c9ccc(OCCCCCCCCCC)cc9)c(-c9ccc(OCCCCCCCCCC)cc9)cc8nc7c7cc(C(C)(C)C)cc(c4nc3cc2-c2ccc(OCCCCCCCCCC)cc2)c7c56)cc1.
What is the InChIKey of 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene?
The InChIKey is UXFPITCTIQAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H126N4O4/c1-11-15-19-23-27-31-35-39-59-105-77-51-43-71(44-52-77)81-67-89-90(68-82(81)72-45-53-78(54-46-72)106-60-40-36-32-28-24-20-16-12-2)102-96-86-64-76(100(8,9)10)66-88-94(86)93-85(95(96)101-89)63-75(99(5,6)7)65-87(93)97-98(88)104-92-70-84(74-49-57-80(58-50-74)108-62-42-38-34-30-26-22-18-14-4)83(69-91(92)103-97)73-47-55-79(56-48-73)107-61-41-37-33-29-25-21-17-13-3/h43-58,63-70H,11-42,59-62H2,1-10H3.
What are the key properties of 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene?
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene has a molecular weight of 1448.13 g/mol, XLogP of 30.12, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene is sourced from PubChem (CID 102408073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).