16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine

C62H40N2O4 — CID 142304435

IUPAC16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)c5oc6ccccc6oc5c4ccc3c3oc4ccccc4oc23)cc1
InChIInChI=1S/C62H40N2O4/c1-5-21-41(22-6-1)63(42-23-7-2-8-24-42)53-39-51-47-31-15-13-29-45(47)46-30-14-16-32-48(46)52-40-54(64(43-25-9-3-10-26-43)44-27-11-4-12-28-44)62-60(66-56-34-18-20-36-58(56)68-62)50(52)38-37-49(51)59-61(53)67-57-35-19-17-33-55(57)65-59/h1-40H/b38-37-,46-45-,49-37+,50-38+,51-47-,52-48-
InChIKeyMAWGRCNWVRCFGB-BJACCRMKSA-N
MW877.01 g/mol
LogP18.47
Rot. Bonds6

About 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine

16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine (PubChem CID 142304435) has the molecular formula C62H40N2O4 and a molecular weight of 877.01 g/mol. Its IUPAC name is 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine.

Molecular Properties

Compound Name16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine
PubChem CID142304435
Molecular FormulaC62H40N2O4
Molecular Weight877.01 g/mol
Exact Mass876.30
IUPAC Name16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)c5oc6ccccc6oc5c4ccc3c3oc4ccccc4oc23)cc1
InChIInChI=1S/C62H40N2O4/c1-5-21-41(22-6-1)63(42-23-7-2-8-24-42)53-39-51-47-31-15-13-29-45(47)46-30-14-16-32-48(46)52-40-54(64(43-25-9-3-10-26-43)44-27-11-4-12-28-44)62-60(66-56-34-18-20-36-58(56)68-62)50(52)38-37-49(51)59-61(53)67-57-35-19-17-33-55(57)65-59/h1-40H/b38-37-,46-45-,49-37+,50-38+,51-47-,52-48-
InChIKeyMAWGRCNWVRCFGB-BJACCRMKSA-N
XLogP18.47
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.01
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine with MolForge

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Related Compounds

6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475564
11-N,11-N,23-N,23-N-tetraphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene-11,23-diamine
CID 70938435
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997
1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 171416978
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,4-N-diphenyl-4-N-[3-(N-phenylanilino)phenyl]dibenzofuran-2,4-diamine
CID 171417073
7-(7-dibenzofuran-3-yldibenzofuran-3-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 174244796
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
N-dibenzofuran-4-yl-N-phenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaen-7-amine
CID 162475643

Frequently Asked Questions

What is the IUPAC name of 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine?
The IUPAC name of 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine (CID 142304435) is 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine.
What is the SMILES notation for 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine?
The canonical SMILES for 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine is c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)c5oc6ccccc6oc5c4ccc3c3oc4ccccc4oc23)cc1.
What is the InChIKey of 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine?
The InChIKey is MAWGRCNWVRCFGB-BJACCRMKSA-N. The full InChI is InChI=1S/C62H40N2O4/c1-5-21-41(22-6-1)63(42-23-7-2-8-24-42)53-39-51-47-31-15-13-29-45(47)46-30-14-16-32-48(46)52-40-54(64(43-25-9-3-10-26-43)44-27-11-4-12-28-44)62-60(66-56-34-18-20-36-58(56)68-62)50(52)38-37-49(51)59-61(53)67-57-35-19-17-33-55(57)65-59/h1-40H/b38-37-,46-45-,49-37+,50-38+,51-47-,52-48-.
What are the key properties of 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine?
16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine has a molecular weight of 877.01 g/mol, XLogP of 18.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-N,16-N,41-N,41-N-tetraphenyl-18,25,32,39-tetraoxanonacyclo[28.12.0.02,7.08,13.014,27.017,26.019,24.031,40.033,38]dotetraconta-1(42),2,4,6,8,10,12,14,16,19,21,23,26,28,30,33,35,37,40-nonadecaene-16,41-diamine is sourced from PubChem (CID 142304435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).