CID 136756050

C55H48N5O4 — CID 136756050

IUPAC—
SMILESCC1(C)CC(OC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C55H48N5O4/c1-54(2)32-40(33-55(3,4)60(54)62)64-49(61)34-63-39-22-20-38(21-23-39)53-47-30-28-45(58-47)51(36-16-10-6-11-17-36)43-26-24-41(56-43)50(35-14-8-5-9-15-35)42-25-27-44(57-42)52(37-18-12-7-13-19-37)46-29-31-48(53)59-46/h5-31,40,56,59H,32-34H2,1-4H3/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-
InChIKeyYQTFDCIQBSZNBK-GNGIAFSRSA-N
MW843.02 g/mol
LogP12.61
Rot. Bonds8

About CID 136756050

CID 136756050 (PubChem CID 136756050) has the molecular formula C55H48N5O4 and a molecular weight of 843.02 g/mol.

Molecular Properties

Compound NameCID 136756050
PubChem CID136756050
Molecular FormulaC55H48N5O4
Molecular Weight843.02 g/mol
Exact Mass842.37
IUPAC Name—
SMILESCC1(C)CC(OC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C55H48N5O4/c1-54(2)32-40(33-55(3,4)60(54)62)64-49(61)34-63-39-22-20-38(21-23-39)53-47-30-28-45(58-47)51(36-16-10-6-11-17-36)43-26-24-41(56-43)50(35-14-8-5-9-15-35)42-25-27-44(57-42)52(37-18-12-7-13-19-37)46-29-31-48(53)59-46/h5-31,40,56,59H,32-34H2,1-4H3/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-
InChIKeyYQTFDCIQBSZNBK-GNGIAFSRSA-N
XLogP12.61
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.02
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione
CID 136707596
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
2-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]ethanol
CID 137254418
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 136908134
bis[4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methoxy]phenyl]diazene
CID 101391246
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 140635987

Frequently Asked Questions

What is the IUPAC name of CID 136756050?
The IUPAC name of CID 136756050 (CID 136756050) is not available.
What is the SMILES notation for CID 136756050?
The canonical SMILES for CID 136756050 is CC1(C)CC(OC(=O)COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 136756050?
The InChIKey is YQTFDCIQBSZNBK-GNGIAFSRSA-N. The full InChI is InChI=1S/C55H48N5O4/c1-54(2)32-40(33-55(3,4)60(54)62)64-49(61)34-63-39-22-20-38(21-23-39)53-47-30-28-45(58-47)51(36-16-10-6-11-17-36)43-26-24-41(56-43)50(35-14-8-5-9-15-35)42-25-27-44(57-42)52(37-18-12-7-13-19-37)46-29-31-48(53)59-46/h5-31,40,56,59H,32-34H2,1-4H3/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-.
What are the key properties of CID 136756050?
CID 136756050 has a molecular weight of 843.02 g/mol, XLogP of 12.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136756050 is sourced from PubChem (CID 136756050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).