(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine

C55H44N6S — CID 129253540

IUPAC(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C(C)Sc1cccnc1/C=C/C)n1c2ccccc2c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C55H44N6S/c1-5-18-47-54(27-17-32-56-47)62-37(3)59(4)36-42(6-2)60-50-25-15-13-23-43(50)45-30-28-41(34-53(45)60)40-29-31-52-46(33-40)44-24-14-16-26-51(44)61(52)55-57-48(38-19-9-7-10-20-38)35-49(58-55)39-21-11-8-12-22-39/h5-37H,2H2,1,3-4H3/b18-5+,42-36+
InChIKeySZJNTXQWGINISW-UNSJVUPCSA-N
MW821.07 g/mol
LogP14.17
Rot. Bonds11

About (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine

(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine (PubChem CID 129253540) has the molecular formula C55H44N6S and a molecular weight of 821.07 g/mol. Its IUPAC name is (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine
PubChem CID129253540
Molecular FormulaC55H44N6S
Molecular Weight821.07 g/mol
Exact Mass820.33
IUPAC Name(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C(C)Sc1cccnc1/C=C/C)n1c2ccccc2c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C55H44N6S/c1-5-18-47-54(27-17-32-56-47)62-37(3)59(4)36-42(6-2)60-50-25-15-13-23-43(50)45-30-28-41(34-53(45)60)40-29-31-52-46(33-40)44-24-14-16-26-51(44)61(52)55-57-48(38-19-9-7-10-20-38)35-49(58-55)39-21-11-8-12-22-39/h5-37H,2H2,1,3-4H3/b18-5+,42-36+
InChIKeySZJNTXQWGINISW-UNSJVUPCSA-N
XLogP14.17
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.07
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine with MolForge

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Related Compounds

CID 164627693
CID 164627693
CID 71740774
CID 71740774
CID 71740776
CID 71740776
CID 71740778
CID 71740778
CID 71740893
CID 71740893
CID 71740895
CID 71740895
CID 44142051
CID 44142051
CID 71740772
CID 71740772
CID 129626968
CID 129626968
CID 72199222
CID 72199222
CID 44223939
CID 44223939
CID 44968187
CID 44968187

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine (CID 129253540) is (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine is C=C/C(=C\N(C)C(C)Sc1cccnc1/C=C/C)n1c2ccccc2c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc21.
What is the InChIKey of (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine?
The InChIKey is SZJNTXQWGINISW-UNSJVUPCSA-N. The full InChI is InChI=1S/C55H44N6S/c1-5-18-47-54(27-17-32-56-47)62-37(3)59(4)36-42(6-2)60-50-25-15-13-23-43(50)45-30-28-41(34-53(45)60)40-29-31-52-46(33-40)44-24-14-16-26-51(44)61(52)55-57-48(38-19-9-7-10-20-38)35-49(58-55)39-21-11-8-12-22-39/h5-37H,2H2,1,3-4H3/b18-5+,42-36+.
What are the key properties of (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine?
(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine has a molecular weight of 821.07 g/mol, XLogP of 14.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 129253540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).