14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C43H30N2OS — CID 163493224

IUPAC14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESC1=CCC(c2nc3ccccc3c3c2ccc2c4cc(-c5cccc(N6C7=C(C=CCC7)Sc7ccccc76)c5)ccc4oc23)C=C1
InChIInChI=1S/C43H30N2OS/c1-2-11-27(12-3-1)42-33-23-22-31-34-26-29(21-24-38(34)46-43(31)41(33)32-15-4-5-16-35(32)44-42)28-13-10-14-30(25-28)45-36-17-6-8-19-39(36)47-40-20-9-7-18-37(40)45/h1-6,8-11,13-17,19-27H,7,12,18H2
InChIKeyCOKAQHKOZPCOLD-UHFFFAOYSA-N
MW622.79 g/mol
LogP12.36
Rot. Bonds3

About 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 163493224) has the molecular formula C43H30N2OS and a molecular weight of 622.79 g/mol. Its IUPAC name is 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID163493224
Molecular FormulaC43H30N2OS
Molecular Weight622.79 g/mol
Exact Mass622.21
IUPAC Name14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESC1=CCC(c2nc3ccccc3c3c2ccc2c4cc(-c5cccc(N6C7=C(C=CCC7)Sc7ccccc76)c5)ccc4oc23)C=C1
InChIInChI=1S/C43H30N2OS/c1-2-11-27(12-3-1)42-33-23-22-31-34-26-29(21-24-38(34)46-43(31)41(33)32-15-4-5-16-35(32)44-42)28-13-10-14-30(25-28)45-36-17-6-8-19-39(36)47-40-20-9-7-18-37(40)45/h1-6,8-11,13-17,19-27H,7,12,18H2
InChIKeyCOKAQHKOZPCOLD-UHFFFAOYSA-N
XLogP12.36
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

7-[3-(9,9-diphenylacridin-10-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009795
11-(3-phenothiazin-10-ylphenyl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513117
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
11-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-dibenzofuran-2-yldibenzofuran-4-yl]-12-phenyl-9,10-dihydroindolo[2,3-a]carbazole
CID 156574749
4-cyclohexa-2,4-dien-1-yl-9-[7-(2-phenylquinolin-4-yl)dibenzofuran-4-yl]carbazole
CID 166668208
3-dibenzofuran-4-yl-10-[3-(3-dibenzofuran-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
CID 146533985
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-10-(3-phenylphenyl)phenothiazine
CID 134475884
10-phenyl-7-[7-[3-(6-phenylpyrimidin-4-yl)phenyl]benzo[g]carbazol-8-yl]-1,2-dihydrophenothiazine
CID 134432072
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
10-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528475
10-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenothiazine;10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 159949835
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 163493224) is 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is C1=CCC(c2nc3ccccc3c3c2ccc2c4cc(-c5cccc(N6C7=C(C=CCC7)Sc7ccccc76)c5)ccc4oc23)C=C1.
What is the InChIKey of 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is COKAQHKOZPCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2OS/c1-2-11-27(12-3-1)42-33-23-22-31-34-26-29(21-24-38(34)46-43(31)41(33)32-15-4-5-16-35(32)44-42)28-13-10-14-30(25-28)45-36-17-6-8-19-39(36)47-40-20-9-7-18-37(40)45/h1-6,8-11,13-17,19-27H,7,12,18H2.
What are the key properties of 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 622.79 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexa-2,4-dien-1-yl-7-[3-(1,2-dihydrophenothiazin-10-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 163493224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).