benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine

C57H46N4S — CID 142324228

IUPACbenzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine
SMILESC=C/C=C\c1c(C)ccc2c1c1ccc(-c3ccc4c(c3)Sc3ccccc3N4C)cc1n2-c1cccc(-c2nc(C(/C=C\C)=C/C=C)c3ccccc3n2)c1.c1ccccc1
InChIInChI=1S/C51H40N4S.C6H6/c1-6-9-19-39-33(4)24-28-45-49(39)41-27-25-35(36-26-29-44-48(32-36)56-47-23-13-12-22-43(47)54(44)5)31-46(41)55(45)38-18-14-17-37(30-38)51-52-42-21-11-10-20-40(42)50(53-51)34(15-7-2)16-8-3;1-2-4-6-5-3-1/h6-32H,1-2H2,3-5H3;1-6H/b16-8-,19-9-,34-15+;
InChIKeyRVEZSGRIDCBJKX-GIXXVVOOSA-N
MW819.09 g/mol
LogP15.63
Rot. Bonds8

About benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine

benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine (PubChem CID 142324228) has the molecular formula C57H46N4S and a molecular weight of 819.09 g/mol. Its IUPAC name is benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine.

Molecular Properties

Compound Namebenzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine
PubChem CID142324228
Molecular FormulaC57H46N4S
Molecular Weight819.09 g/mol
Exact Mass818.34
IUPAC Namebenzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine
SMILESC=C/C=C\c1c(C)ccc2c1c1ccc(-c3ccc4c(c3)Sc3ccccc3N4C)cc1n2-c1cccc(-c2nc(C(/C=C\C)=C/C=C)c3ccccc3n2)c1.c1ccccc1
InChIInChI=1S/C51H40N4S.C6H6/c1-6-9-19-39-33(4)24-28-45-49(39)41-27-25-35(36-26-29-44-48(32-36)56-47-23-13-12-22-43(47)54(44)5)31-46(41)55(45)38-18-14-17-37(30-38)51-52-42-21-11-10-20-40(42)50(53-51)34(15-7-2)16-8-3;1-2-4-6-5-3-1/h6-32H,1-2H2,3-5H3;1-6H/b16-8-,19-9-,34-15+;
InChIKeyRVEZSGRIDCBJKX-GIXXVVOOSA-N
XLogP15.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.09
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine with MolForge

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Related Compounds

17-[(1Z)-buta-1,3-dienyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-22-pyridin-3-yl-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16(21),17,19,24-dodecaene
CID 166959098
9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 166761715
2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167152146
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-9-yl]phenothiazine
CID 134431717
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
18-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627532
10-phenyl-3-[3-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]phenyl]phenothiazine
CID 134476220
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
10-phenyl-3-[7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazol-10-yl]phenothiazine
CID 134431820
3-carbazol-9-yl-10-methyl-7-phenothiazin-10-ylphenothiazine;9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;3-(9-methylcarbazol-3-yl)-9-phenylcarbazole;10-methyl-3,7-di(phenothiazin-10-yl)phenothiazine;3-(10-methylphenothiazin-3-yl)-10-phenylphenothiazine
CID 161232958
10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
CID 134475869
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 71287197

Frequently Asked Questions

What is the IUPAC name of benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine?
The IUPAC name of benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine (CID 142324228) is benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine.
What is the SMILES notation for benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine?
The canonical SMILES for benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine is C=C/C=C\c1c(C)ccc2c1c1ccc(-c3ccc4c(c3)Sc3ccccc3N4C)cc1n2-c1cccc(-c2nc(C(/C=C\C)=C/C=C)c3ccccc3n2)c1.c1ccccc1.
What is the InChIKey of benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine?
The InChIKey is RVEZSGRIDCBJKX-GIXXVVOOSA-N. The full InChI is InChI=1S/C51H40N4S.C6H6/c1-6-9-19-39-33(4)24-28-45-49(39)41-27-25-35(36-26-29-44-48(32-36)56-47-23-13-12-22-43(47)54(44)5)31-46(41)55(45)38-18-14-17-37(30-38)51-52-42-21-11-10-20-40(42)50(53-51)34(15-7-2)16-8-3;1-2-4-6-5-3-1/h6-32H,1-2H2,3-5H3;1-6H/b16-8-,19-9-,34-15+;.
What are the key properties of benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine?
benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine has a molecular weight of 819.09 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[5-[(1Z)-buta-1,3-dienyl]-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinazolin-2-yl]phenyl]-6-methylcarbazol-2-yl]-10-methylphenothiazine is sourced from PubChem (CID 142324228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).