4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole

C118H75N7O2 — CID 139307299

IUPAC4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole
SMILESC=C/C=C\c1c(C)c2c(-c3cccc4c3c3ccccc3n4-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)n4)c3)cccc2n1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C118H75N7O2/c1-3-4-51-101-73(2)109-86(39-28-53-103(109)124(101)82-69-67-77(68-70-82)76-59-63-79(64-60-76)100-72-99(78-32-9-6-10-33-78)119-115(120-100)91-43-26-41-88-84-36-11-14-45-93(84)117(111(88)91)95-47-16-21-55-105(95)126-106-56-22-17-48-96(106)117)87-40-29-54-104-110(87)90-38-13-20-52-102(90)125(104)83-35-25-34-81(71-83)114-121-113(80-65-61-75(62-66-80)74-30-7-5-8-31-74)122-116(123-114)92-44-27-42-89-85-37-12-15-46-94(85)118(112(89)92)97-49-18-23-57-107(97)127-108-58-24-19-50-98(108)118/h3-72H,1H2,2H3/b51-4-
InChIKeyFWPUJTWFFOWHRG-ZLRKWBCQSA-N
MW1622.94 g/mol
LogP29.15
Rot. Bonds13

About 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole

4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 139307299) has the molecular formula C118H75N7O2 and a molecular weight of 1622.94 g/mol. Its IUPAC name is 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole
PubChem CID139307299
Molecular FormulaC118H75N7O2
Molecular Weight1622.94 g/mol
Exact Mass1621.60
IUPAC Name4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole
SMILESC=C/C=C\c1c(C)c2c(-c3cccc4c3c3ccccc3n4-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)n4)c3)cccc2n1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C118H75N7O2/c1-3-4-51-101-73(2)109-86(39-28-53-103(109)124(101)82-69-67-77(68-70-82)76-59-63-79(64-60-76)100-72-99(78-32-9-6-10-33-78)119-115(120-100)91-43-26-41-88-84-36-11-14-45-93(84)117(111(88)91)95-47-16-21-55-105(95)126-106-56-22-17-48-96(106)117)87-40-29-54-104-110(87)90-38-13-20-52-102(90)125(104)83-35-25-34-81(71-83)114-121-113(80-65-61-75(62-66-80)74-30-7-5-8-31-74)122-116(123-114)92-44-27-42-89-85-37-12-15-46-94(85)118(112(89)92)97-49-18-23-57-107(97)127-108-58-24-19-50-98(108)118/h3-72H,1H2,2H3/b51-4-
InChIKeyFWPUJTWFFOWHRG-ZLRKWBCQSA-N
XLogP29.15
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.94
LogP ≤ 529.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole?
The IUPAC name of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 139307299) is 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole.
What is the SMILES notation for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole?
The canonical SMILES for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole is C=C/C=C\c1c(C)c2c(-c3cccc4c3c3ccccc3n4-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)n4)c3)cccc2n1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)n3)cc2)cc1.
What is the InChIKey of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole?
The InChIKey is FWPUJTWFFOWHRG-ZLRKWBCQSA-N. The full InChI is InChI=1S/C118H75N7O2/c1-3-4-51-101-73(2)109-86(39-28-53-103(109)124(101)82-69-67-77(68-70-82)76-59-63-79(64-60-76)100-72-99(78-32-9-6-10-33-78)119-115(120-100)91-43-26-41-88-84-36-11-14-45-93(84)117(111(88)91)95-47-16-21-55-105(95)126-106-56-22-17-48-96(106)117)87-40-29-54-104-110(87)90-38-13-20-52-102(90)125(104)83-35-25-34-81(71-83)114-121-113(80-65-61-75(62-66-80)74-30-7-5-8-31-74)122-116(123-114)92-44-27-42-89-85-37-12-15-46-94(85)118(112(89)92)97-49-18-23-57-107(97)127-108-58-24-19-50-98(108)118/h3-72H,1H2,2H3/b51-4-.
What are the key properties of 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole?
4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 1622.94 g/mol, XLogP of 29.15, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[4-[4-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-4-yl)phenyl]phenyl]indol-4-yl]-9-[3-[4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-1-yl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 139307299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).