3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine

C81H77N3O8S — CID 139339353

IUPAC3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
SMILESCCCCCN1c2ccc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2Sc2cc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C81H77N3O8S/c1-10-11-12-49-84-78-47-29-64(82(52-74(56-13-31-66(85-2)32-14-56)57-15-33-67(86-3)34-16-57)53-75(58-17-35-68(87-4)36-18-58)59-19-37-69(88-5)38-20-59)50-80(78)93-81-51-65(30-48-79(81)84)83(54-76(60-21-39-70(89-6)40-22-60)61-23-41-71(90-7)42-24-61)55-77(62-25-43-72(91-8)44-26-62)63-27-45-73(92-9)46-28-63/h13-48,50-55H,10-12,49H2,1-9H3
InChIKeyKDCDYYGOTVJVGM-UHFFFAOYSA-N
MW1252.59 g/mol
LogP19.52
Rot. Bonds26

About 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine

3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine (PubChem CID 139339353) has the molecular formula C81H77N3O8S and a molecular weight of 1252.59 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
PubChem CID139339353
Molecular FormulaC81H77N3O8S
Molecular Weight1252.59 g/mol
Exact Mass1251.54
IUPAC Name3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
SMILESCCCCCN1c2ccc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2Sc2cc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C81H77N3O8S/c1-10-11-12-49-84-78-47-29-64(82(52-74(56-13-31-66(85-2)32-14-56)57-15-33-67(86-3)34-16-57)53-75(58-17-35-68(87-4)36-18-58)59-19-37-69(88-5)38-20-59)50-80(78)93-81-51-65(30-48-79(81)84)83(54-76(60-21-39-70(89-6)40-22-60)61-23-41-71(90-7)42-24-61)55-77(62-25-43-72(91-8)44-26-62)63-27-45-73(92-9)46-28-63/h13-48,50-55H,10-12,49H2,1-9H3
InChIKeyKDCDYYGOTVJVGM-UHFFFAOYSA-N
XLogP19.52
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.59
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine with MolForge

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Related Compounds

3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine
CID 166805685
3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
CID 134285179
N,N-bis[2,2-bis(4-methoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 139339928
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
CID 142295058
3,7-dimethoxy-10-[2-(2-methoxyethoxy)ethyl]phenothiazine
CID 134281928
3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
CID 118545445
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
CID 89161737
[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
CID 23375105

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine (CID 139339353) is 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine is CCCCCN1c2ccc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2Sc2cc(N(C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C=C(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc21.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine?
The InChIKey is KDCDYYGOTVJVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H77N3O8S/c1-10-11-12-49-84-78-47-29-64(82(52-74(56-13-31-66(85-2)32-14-56)57-15-33-67(86-3)34-16-57)53-75(58-17-35-68(87-4)36-18-58)59-19-37-69(88-5)38-20-59)50-80(78)93-81-51-65(30-48-79(81)84)83(54-76(60-21-39-70(89-6)40-22-60)61-23-41-71(90-7)42-24-61)55-77(62-25-43-72(91-8)44-26-62)63-27-45-73(92-9)46-28-63/h13-48,50-55H,10-12,49H2,1-9H3.
What are the key properties of 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine?
3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine has a molecular weight of 1252.59 g/mol, XLogP of 19.52, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine is sourced from PubChem (CID 139339353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).