3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine

C58H38N4S — CID 142324504

IUPAC3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine
SMILESC=C/C(c1ccc(-c2nc(-n3c4cccc(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)c4c4c5ccccc5ccc43)nc3ccccc23)cc1)=c1/ccccc1=C
InChIInChI=1S/C58H38N4S/c1-3-43(44-20-9-7-16-37(44)2)39-28-30-40(31-29-39)57-47-22-11-12-24-48(47)59-58(60-57)62-51-26-15-23-46(56(51)55-45-21-10-8-17-38(45)32-35-52(55)62)41-33-34-50-54(36-41)63-53-27-14-13-25-49(53)61(50)42-18-5-4-6-19-42/h3-36H,1-2H2/b44-43+
InChIKeyUSZWEEPKVYJJEQ-VGFSZAGXSA-N
MW823.04 g/mol
LogP13.94
Rot. Bonds6

About 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine

3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine (PubChem CID 142324504) has the molecular formula C58H38N4S and a molecular weight of 823.04 g/mol. Its IUPAC name is 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine.

Molecular Properties

Compound Name3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine
PubChem CID142324504
Molecular FormulaC58H38N4S
Molecular Weight823.04 g/mol
Exact Mass822.28
IUPAC Name3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine
SMILESC=C/C(c1ccc(-c2nc(-n3c4cccc(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)c4c4c5ccccc5ccc43)nc3ccccc23)cc1)=c1/ccccc1=C
InChIInChI=1S/C58H38N4S/c1-3-43(44-20-9-7-16-37(44)2)39-28-30-40(31-29-39)57-47-22-11-12-24-48(47)59-58(60-57)62-51-26-15-23-46(56(51)55-45-21-10-8-17-38(45)32-35-52(55)62)41-33-34-50-54(36-41)63-53-27-14-13-25-49(53)61(50)42-18-5-4-6-19-42/h3-36H,1-2H2/b44-43+
InChIKeyUSZWEEPKVYJJEQ-VGFSZAGXSA-N
XLogP13.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-11-yl]phenyl]phenothiazine
CID 134431497
10-phenyl-3-[7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431487
10-phenyl-2-[4-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-11-yl]phenyl]phenothiazine
CID 142324457
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-8-yl]phenothiazine
CID 134432136
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[g]carbazol-8-yl]phenyl]phenothiazine
CID 134432147
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-9-yl]phenothiazine
CID 134431717
10-phenyl-3-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[g]carbazol-8-yl]phenothiazine
CID 134432144
10-phenyl-3-[7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431562
10-phenyl-2-[4-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]phenyl]phenothiazine
CID 142324169
10-phenyl-3-[3-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]phenyl]phenothiazine
CID 134476220
10-phenyl-2-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-11-yl]phenoxazine
CID 134432123
11-(9,9-dimethyl-10-phenylacridin-2-yl)-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 134431604

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine?
The IUPAC name of 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine (CID 142324504) is 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine.
What is the SMILES notation for 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine?
The canonical SMILES for 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine is C=C/C(c1ccc(-c2nc(-n3c4cccc(-c5ccc6c(c5)Sc5ccccc5N6c5ccccc5)c4c4c5ccccc5ccc43)nc3ccccc23)cc1)=c1/ccccc1=C.
What is the InChIKey of 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine?
The InChIKey is USZWEEPKVYJJEQ-VGFSZAGXSA-N. The full InChI is InChI=1S/C58H38N4S/c1-3-43(44-20-9-7-16-37(44)2)39-28-30-40(31-29-39)57-47-22-11-12-24-48(47)59-58(60-57)62-51-26-15-23-46(56(51)55-45-21-10-8-17-38(45)32-35-52(55)62)41-33-34-50-54(36-41)63-53-27-14-13-25-49(53)61(50)42-18-5-4-6-19-42/h3-36H,1-2H2/b44-43+.
What are the key properties of 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine?
3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine has a molecular weight of 823.04 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[4-[(1E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)prop-2-enyl]phenyl]quinazolin-2-yl]benzo[c]carbazol-11-yl]-10-phenylphenothiazine is sourced from PubChem (CID 142324504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).