ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol

C51H48N4O5 — CID 142076403

IUPACethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol
SMILESC=CC.CC.COC.Oc1cccc(-c2c3cc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)N=C3)c1
InChIInChI=1S/C44H30N4O4.C3H6.C2H6O.C2H6/c49-30-9-1-5-25(19-30)41-29-23-40(45-24-29)44(28-8-4-12-33(52)22-28)39-18-17-38(48-39)43(27-7-3-11-32(51)21-27)37-16-15-36(47-37)42(35-14-13-34(41)46-35)26-6-2-10-31(50)20-26;2*1-3-2;1-2/h1-24,46,48-52H;3H,1H2,2H3;1-2H3;1-2H3/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;
InChIKeyMSKQIQLMIOMKNT-SFVOHKHKSA-N
MW796.97 g/mol
LogP12.81
Rot. Bonds4

About ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol

ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol (PubChem CID 142076403) has the molecular formula C51H48N4O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol.

Molecular Properties

Compound Nameethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol
PubChem CID142076403
Molecular FormulaC51H48N4O5
Molecular Weight796.97 g/mol
Exact Mass796.36
IUPAC Nameethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol
SMILESC=CC.CC.COC.Oc1cccc(-c2c3cc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)N=C3)c1
InChIInChI=1S/C44H30N4O4.C3H6.C2H6O.C2H6/c49-30-9-1-5-25(19-30)41-29-23-40(45-24-29)44(28-8-4-12-33(52)22-28)39-18-17-38(48-39)43(27-7-3-11-32(51)21-27)37-16-15-36(47-37)42(35-14-13-34(41)46-35)26-6-2-10-31(50)20-26;2*1-3-2;1-2/h1-24,46,48-52H;3H,1H2,2H3;1-2H3;1-2H3/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;
InChIKeyMSKQIQLMIOMKNT-SFVOHKHKSA-N
XLogP12.81
TPSA146.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 512.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol with MolForge

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Related Compounds

3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaene
CID 136830098
4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
CID 135476636
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
5-[(3E)-penta-1,3-dien-3-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 165365897
[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 136716533
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
CID 137181417
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol?
The IUPAC name of ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol (CID 142076403) is ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol.
What is the SMILES notation for ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol?
The canonical SMILES for ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol is C=CC.CC.COC.Oc1cccc(-c2c3cc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)N=C3)c1.
What is the InChIKey of ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol?
The InChIKey is MSKQIQLMIOMKNT-SFVOHKHKSA-N. The full InChI is InChI=1S/C44H30N4O4.C3H6.C2H6O.C2H6/c49-30-9-1-5-25(19-30)41-29-23-40(45-24-29)44(28-8-4-12-33(52)22-28)39-18-17-38(48-39)43(27-7-3-11-32(51)21-27)37-16-15-36(47-37)42(35-14-13-34(41)46-35)26-6-2-10-31(50)20-26;2*1-3-2;1-2/h1-24,46,48-52H;3H,1H2,2H3;1-2H3;1-2H3/b41-29+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+;;;.
What are the key properties of ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol?
ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol has a molecular weight of 796.97 g/mol, XLogP of 12.81, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]phenol is sourced from PubChem (CID 142076403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).