10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)

C52H44N4S2 — CID 145125760

IUPAC10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
SMILESC1=CC2=C(CC1)Sc1ccccc1N2c1ccc(-c2ncccc2-c2cccnc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1.C=CC.C=CC
InChIInChI=1S/C46H32N4S2.2C3H6/c1-5-17-41-37(13-1)49(38-14-2-6-18-42(38)51-41)33-25-21-31(22-26-33)45-35(11-9-29-47-45)36-12-10-30-48-46(36)32-23-27-34(28-24-32)50-39-15-3-7-19-43(39)52-44-20-8-4-16-40(44)50;2*1-3-2/h1-7,9-19,21-30H,8,20H2;2*3H,1H2,2H3
InChIKeyJXKNDXPNXSHTRB-UHFFFAOYSA-N
MW789.09 g/mol
LogP15.60
Rot. Bonds5

About 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)

10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene) (PubChem CID 145125760) has the molecular formula C52H44N4S2 and a molecular weight of 789.09 g/mol. Its IUPAC name is 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene).

Molecular Properties

Compound Name10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
PubChem CID145125760
Molecular FormulaC52H44N4S2
Molecular Weight789.09 g/mol
Exact Mass788.30
IUPAC Name10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
SMILESC1=CC2=C(CC1)Sc1ccccc1N2c1ccc(-c2ncccc2-c2cccnc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1.C=CC.C=CC
InChIInChI=1S/C46H32N4S2.2C3H6/c1-5-17-41-37(13-1)49(38-14-2-6-18-42(38)51-41)33-25-21-31(22-26-33)45-35(11-9-29-47-45)36-12-10-30-48-46(36)32-23-27-34(28-24-32)50-39-15-3-7-19-43(39)52-44-20-8-4-16-40(44)50;2*1-3-2/h1-7,9-19,21-30H,8,20H2;2*3H,1H2,2H3
InChIKeyJXKNDXPNXSHTRB-UHFFFAOYSA-N
XLogP15.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.09
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[4-(3,4-dihydrophenothiazin-10-yl)phenyl]anthracene-9,10-dione;(3Z)-penta-1,3-diene;prop-1-ene
CID 144761630
10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
CID 89111220
10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
CID 145291043
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
CID 89111120
10-[4-[5-(4-phenothiazin-10-ylphenyl)benzo[g]quinoxalin-10-yl]phenyl]phenothiazine
CID 138493324
4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline
CID 145290995
10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
CID 122433873
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
14-(4-methylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,8,10,12,15,17-octaene
CID 145097128
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146542766
5-[9,10-di(isoquinolin-1-yl)-6-(10-methyl-1,2-dihydrophenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89110896

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)?
The IUPAC name of 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene) (CID 145125760) is 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene).
What is the SMILES notation for 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)?
The canonical SMILES for 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene) is C1=CC2=C(CC1)Sc1ccccc1N2c1ccc(-c2ncccc2-c2cccnc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1.C=CC.C=CC.
What is the InChIKey of 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)?
The InChIKey is JXKNDXPNXSHTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S2.2C3H6/c1-5-17-41-37(13-1)49(38-14-2-6-18-42(38)51-41)33-25-21-31(22-26-33)45-35(11-9-29-47-45)36-12-10-30-48-46(36)32-23-27-34(28-24-32)50-39-15-3-7-19-43(39)52-44-20-8-4-16-40(44)50;2*1-3-2/h1-7,9-19,21-30H,8,20H2;2*3H,1H2,2H3.
What are the key properties of 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)?
10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene) has a molecular weight of 789.09 g/mol, XLogP of 15.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene) is sourced from PubChem (CID 145125760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).