3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole

C62H42N2 — CID 175625131

IUPAC3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
SMILESC=C/C(=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc12)c1ccccc1
InChIInChI=1S/C62H42N2/c1-3-41(42-19-6-4-7-20-42)37-50-40(2)63(45-21-8-5-9-22-45)58-35-33-44(39-52(50)58)43-34-36-59-51(38-43)48-25-13-17-31-57(48)64(59)60-32-18-30-56-61(60)49-26-12-16-29-55(49)62(56)53-27-14-10-23-46(53)47-24-11-15-28-54(47)62/h3-39H,1H2,2H3/b41-37+
InChIKeyMXFZZZNBLJMOHW-SWNXMFJWSA-N
MW815.03 g/mol
LogP15.77
Rot. Bonds6

About 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole

3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole (PubChem CID 175625131) has the molecular formula C62H42N2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole.

Molecular Properties

Compound Name3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
PubChem CID175625131
Molecular FormulaC62H42N2
Molecular Weight815.03 g/mol
Exact Mass814.33
IUPAC Name3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
SMILESC=C/C(=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc12)c1ccccc1
InChIInChI=1S/C62H42N2/c1-3-41(42-19-6-4-7-20-42)37-50-40(2)63(45-21-8-5-9-22-45)58-35-33-44(39-52(50)58)43-34-36-59-51(38-43)48-25-13-17-31-57(48)64(59)60-32-18-30-56-61(60)49-26-12-16-29-55(49)62(56)53-27-14-10-23-46(53)47-24-11-15-28-54(47)62/h3-39H,1H2,2H3/b41-37+
InChIKeyMXFZZZNBLJMOHW-SWNXMFJWSA-N
XLogP15.77
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 126538623
3-(9-phenyl-5,6-dihydrocarbazol-3-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 146334259
CID 158608032
CID 158608032
3-(9,9-dimethylfluoren-2-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 170015355
9-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)carbazole
CID 129258967
3-[9-(9,9-diphenylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118449506
3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 171812828
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole
CID 144976611
N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 142391304
3-[9-(6,6-dimethylbenzo[c]chromen-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 169281830
9-phenyl-3-[4-[4-(9,9'-spirobi[fluorene]-4'-ylmethyl)phenyl]phenyl]carbazole
CID 158819687

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole?
The IUPAC name of 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole (CID 175625131) is 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole.
What is the SMILES notation for 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole?
The canonical SMILES for 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole is C=C/C(=C\c1c(C)n(-c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc12)c1ccccc1.
What is the InChIKey of 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole?
The InChIKey is MXFZZZNBLJMOHW-SWNXMFJWSA-N. The full InChI is InChI=1S/C62H42N2/c1-3-41(42-19-6-4-7-20-42)37-50-40(2)63(45-21-8-5-9-22-45)58-35-33-44(39-52(50)58)43-34-36-59-51(38-43)48-25-13-17-31-57(48)64(59)60-32-18-30-56-61(60)49-26-12-16-29-55(49)62(56)53-27-14-10-23-46(53)47-24-11-15-28-54(47)62/h3-39H,1H2,2H3/b41-37+.
What are the key properties of 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole?
3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole has a molecular weight of 815.03 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-phenyl-3-[(1E)-2-phenylbuta-1,3-dienyl]indol-5-yl]-9-(9,9'-spirobi[fluorene]-4-yl)carbazole is sourced from PubChem (CID 175625131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).