8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]

C50H33N — CID 126647300

IUPAC8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
SMILESC#C/C=C\C=C/Cc1ccc2c(c1)c1ccc3c(c1n2-c1ccc(-c2ccccc2)cc1)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C50H33N/c1-2-3-4-5-7-16-34-25-32-47-43(33-34)42-31-30-41-40-21-12-15-24-46(40)50(44-22-13-10-19-38(44)39-20-11-14-23-45(39)50)48(41)49(42)51(47)37-28-26-36(27-29-37)35-17-8-6-9-18-35/h1,3-15,17-33H,16H2/b4-3-,7-5-
InChIKeyAFKCOQAKMGGOEV-MRWCJKGFSA-N
MW647.82 g/mol
LogP12.08
Rot. Bonds5

About 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]

8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole] (PubChem CID 126647300) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole].

Molecular Properties

Compound Name8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
PubChem CID126647300
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC Name8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
SMILESC#C/C=C\C=C/Cc1ccc2c(c1)c1ccc3c(c1n2-c1ccc(-c2ccccc2)cc1)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C50H33N/c1-2-3-4-5-7-16-34-25-32-47-43(33-34)42-31-30-41-40-21-12-15-24-46(40)50(44-22-13-10-19-38(44)39-20-11-14-23-45(39)50)48(41)49(42)51(47)37-28-26-36(27-29-37)35-17-8-6-9-18-35/h1,3-15,17-33H,16H2/b4-3-,7-5-
InChIKeyAFKCOQAKMGGOEV-MRWCJKGFSA-N
XLogP12.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8',11'-bis(3-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 118331815
11'-[4-(9-phenylcarbazol-4-yl)phenyl]-8'-(3-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 118332070
2',8,11-triphenylspiro[indeno[2,1-a]carbazole-12,9'-xanthene]
CID 129133135
11'-(3,5-diphenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 118331859
12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062
11'-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,4-triphenyl-6-(4-spiro[fluorene-9,12'-indeno[2,1-a]carbazole]-11'-ylphenyl)phenyl]phenyl]-3,4,5-triphenylphenyl]phenyl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 147429152
11'-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 123926035
12'-phenyl-3'-(12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]-3'-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253707
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-naphthalen-1-ylcarbazole;3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-9-(4-phenylphenyl)carbazole
CID 158661132
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 88886982
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
11-[4-[(4,6-diphenylpyrimidin-2-yl)methyl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 163915220

Frequently Asked Questions

What is the IUPAC name of 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The IUPAC name of 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole] (CID 126647300) is 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole].
What is the SMILES notation for 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The canonical SMILES for 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole] is C#C/C=C\C=C/Cc1ccc2c(c1)c1ccc3c(c1n2-c1ccc(-c2ccccc2)cc1)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.
What is the InChIKey of 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The InChIKey is AFKCOQAKMGGOEV-MRWCJKGFSA-N. The full InChI is InChI=1S/C50H33N/c1-2-3-4-5-7-16-34-25-32-47-43(33-34)42-31-30-41-40-21-12-15-24-46(40)50(44-22-13-10-19-38(44)39-20-11-14-23-45(39)50)48(41)49(42)51(47)37-28-26-36(27-29-37)35-17-8-6-9-18-35/h1,3-15,17-33H,16H2/b4-3-,7-5-.
What are the key properties of 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole] has a molecular weight of 647.82 g/mol, XLogP of 12.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11'-(4-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole] is sourced from PubChem (CID 126647300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).