N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine

C59H42N4S — CID 90131948

IUPACN-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine
SMILESC=C1/C=C\C=C/CSc2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)ccc54)cc3)cc21
InChIInChI=1S/C59H42N4S/c1-41-16-6-5-15-37-64-58-36-30-47(38-52(41)58)43-27-33-50(34-28-43)63-56-24-14-13-23-51(56)53-39-46(29-35-57(53)63)42-25-31-49(32-26-42)62(48-21-11-4-12-22-48)59-60-54(44-17-7-2-8-18-44)40-55(61-59)45-19-9-3-10-20-45/h2-36,38-40H,1,37H2/b15-5-,16-6-
InChIKeyBGYOGTNSIRNKHS-KNBRTIFXSA-N
MW839.08 g/mol
LogP15.94
Rot. Bonds8

About N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine

N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine (PubChem CID 90131948) has the molecular formula C59H42N4S and a molecular weight of 839.08 g/mol. Its IUPAC name is N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine
PubChem CID90131948
Molecular FormulaC59H42N4S
Molecular Weight839.08 g/mol
Exact Mass838.31
IUPAC NameN-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine
SMILESC=C1/C=C\C=C/CSc2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)ccc54)cc3)cc21
InChIInChI=1S/C59H42N4S/c1-41-16-6-5-15-37-64-58-36-30-47(38-52(41)58)43-27-33-50(34-28-43)63-56-24-14-13-23-51(56)53-39-46(29-35-57(53)63)42-25-31-49(32-26-42)62(48-21-11-4-12-22-48)59-60-54(44-17-7-2-8-18-44)40-55(61-59)45-19-9-3-10-20-45/h2-36,38-40H,1,37H2/b15-5-,16-6-
InChIKeyBGYOGTNSIRNKHS-KNBRTIFXSA-N
XLogP15.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine with MolForge

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Related Compounds

3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 135252863
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 118506873
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118198571
3-[(3Z,5Z)-1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-methylidene-2H-1-benzazonin-10-yl]-9-naphthalen-2-ylcarbazole
CID 118220695
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
4-phenyl-N-[4-[3-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 90185795
3-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 71286913
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine?
The IUPAC name of N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine (CID 90131948) is N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine?
The canonical SMILES for N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine is C=C1/C=C\C=C/CSc2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)ccc54)cc3)cc21.
What is the InChIKey of N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine?
The InChIKey is BGYOGTNSIRNKHS-KNBRTIFXSA-N. The full InChI is InChI=1S/C59H42N4S/c1-41-16-6-5-15-37-64-58-36-30-47(38-52(41)58)43-27-33-50(34-28-43)63-56-24-14-13-23-51(56)53-39-46(29-35-57(53)63)42-25-31-49(32-26-42)62(48-21-11-4-12-22-48)59-60-54(44-17-7-2-8-18-44)40-55(61-59)45-19-9-3-10-20-45/h2-36,38-40H,1,37H2/b15-5-,16-6-.
What are the key properties of N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine?
N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine has a molecular weight of 839.08 g/mol, XLogP of 15.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[4-[(3Z,5Z)-7-methylidene-2H-1-benzothionin-9-yl]phenyl]carbazol-3-yl]phenyl]-N,4,6-triphenylpyrimidin-2-amine is sourced from PubChem (CID 90131948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).