12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol

C110H164N4O11 — CID 91595259

IUPAC12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol
SMILESCCCCCCOc1cc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCO)cc3)c3ccc([nH]3)C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)c3ccc2[nH]3)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C110H164N4O11/c1-10-19-28-46-70-117-98-79-86(80-99(118-71-47-29-20-11-2)108(98)123-76-52-34-25-16-7)105-92-62-60-90(111-92)104(85-56-58-89(59-57-85)116-69-55-44-42-40-38-37-39-41-43-45-68-115)91-61-63-93(112-91)106(87-81-100(119-72-48-30-21-12-3)109(124-77-53-35-26-17-8)101(82-87)120-73-49-31-22-13-4)95-65-67-97(114-95)107(96-66-64-94(105)113-96)88-83-102(121-74-50-32-23-14-5)110(125-78-54-36-27-18-9)103(84-88)122-75-51-33-24-15-6/h56-67,79-84,111-115H,10-55,68-78H2,1-9H3
InChIKeyNFNSXKSUNBPWSV-UHFFFAOYSA-N
MW1718.54 g/mol
LogP27.21
Rot. Bonds71

About 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol

12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol (PubChem CID 91595259) has the molecular formula C110H164N4O11 and a molecular weight of 1718.54 g/mol. Its IUPAC name is 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol.

Molecular Properties

Compound Name12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol
PubChem CID91595259
Molecular FormulaC110H164N4O11
Molecular Weight1718.54 g/mol
Exact Mass1717.24
IUPAC Name12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol
SMILESCCCCCCOc1cc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCO)cc3)c3ccc([nH]3)C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)c3ccc2[nH]3)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C110H164N4O11/c1-10-19-28-46-70-117-98-79-86(80-99(118-71-47-29-20-11-2)108(98)123-76-52-34-25-16-7)105-92-62-60-90(111-92)104(85-56-58-89(59-57-85)116-69-55-44-42-40-38-37-39-41-43-45-68-115)91-61-63-93(112-91)106(87-81-100(119-72-48-30-21-12-3)109(124-77-53-35-26-17-8)101(82-87)120-73-49-31-22-13-4)95-65-67-97(114-95)107(96-66-64-94(105)113-96)88-83-102(121-74-50-32-23-14-5)110(125-78-54-36-27-18-9)103(84-88)122-75-51-33-24-15-6/h56-67,79-84,111-115H,10-55,68-78H2,1-9H3
InChIKeyNFNSXKSUNBPWSV-UHFFFAOYSA-N
XLogP27.21
TPSA175.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds71
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.54
LogP ≤ 527.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(6-but-3-enoxyhexoxy)phenyl]-10,15,20-tris(3,4,5-trihexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91104803
trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 162194535
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
CID 177485690
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
5,10,15,20-tetrakis(2-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91023938
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949

Frequently Asked Questions

What is the IUPAC name of 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol?
The IUPAC name of 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol (CID 91595259) is 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol.
What is the SMILES notation for 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol?
The canonical SMILES for 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol is CCCCCCOc1cc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCO)cc3)c3ccc([nH]3)C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)=c3ccc([nH]3)=C(c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)c3ccc2[nH]3)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol?
The InChIKey is NFNSXKSUNBPWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H164N4O11/c1-10-19-28-46-70-117-98-79-86(80-99(118-71-47-29-20-11-2)108(98)123-76-52-34-25-16-7)105-92-62-60-90(111-92)104(85-56-58-89(59-57-85)116-69-55-44-42-40-38-37-39-41-43-45-68-115)91-61-63-93(112-91)106(87-81-100(119-72-48-30-21-12-3)109(124-77-53-35-26-17-8)101(82-87)120-73-49-31-22-13-4)95-65-67-97(114-95)107(96-66-64-94(105)113-96)88-83-102(121-74-50-32-23-14-5)110(125-78-54-36-27-18-9)103(84-88)122-75-51-33-24-15-6/h56-67,79-84,111-115H,10-55,68-78H2,1-9H3.
What are the key properties of 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol?
12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol has a molecular weight of 1718.54 g/mol, XLogP of 27.21, 71 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[10,15,20-tris(3,4,5-trihexoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]dodecan-1-ol is sourced from PubChem (CID 91595259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).