16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene

C55H37N — CID 142363382

IUPAC16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
SMILESC=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1ccccc1c1ccccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C55H37N/c1-3-17-36(4-2)37-30-33-54-48(34-37)42-21-8-6-19-40(42)39-18-5-7-20-41(39)47-25-12-16-29-53(47)56(54)38-31-32-46-45-24-11-15-28-51(45)55(52(46)35-38)49-26-13-9-22-43(49)44-23-10-14-27-50(44)55/h3-35H,1-2H2/b36-17+
InChIKeyDAGOIQVDXREHOT-KULFSUQXSA-N
MW711.91 g/mol
LogP14.31
Rot. Bonds4

About 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene

16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene (PubChem CID 142363382) has the molecular formula C55H37N and a molecular weight of 711.91 g/mol. Its IUPAC name is 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene.

Molecular Properties

Compound Name16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
PubChem CID142363382
Molecular FormulaC55H37N
Molecular Weight711.91 g/mol
Exact Mass711.29
IUPAC Name16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
SMILESC=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1ccccc1c1ccccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C55H37N/c1-3-17-36(4-2)37-30-33-54-48(34-37)42-21-8-6-19-40(42)39-18-5-7-20-41(39)47-25-12-16-29-53(47)56(54)38-31-32-46-45-24-11-15-28-51(45)55(52(46)35-38)49-26-13-9-22-43(49)44-23-10-14-27-50(44)55/h3-35H,1-2H2/b36-17+
InChIKeyDAGOIQVDXREHOT-KULFSUQXSA-N
XLogP14.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene with MolForge

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Related Compounds

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9-naphthalen-2-yl-3-[(E)-2-[7'-[(E)-2-(9-naphthalen-2-ylcarbazol-3-yl)ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]carbazole
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9-[4-(2'-carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]carbazole
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CID 134551753
CID 134551753
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CID 90215122
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
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9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
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CID 134551673
CID 134551673
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Frequently Asked Questions

What is the IUPAC name of 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene?
The IUPAC name of 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene (CID 142363382) is 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene.
What is the SMILES notation for 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene?
The canonical SMILES for 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene is C=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1ccccc1c1ccccc1n2-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene?
The InChIKey is DAGOIQVDXREHOT-KULFSUQXSA-N. The full InChI is InChI=1S/C55H37N/c1-3-17-36(4-2)37-30-33-54-48(34-37)42-21-8-6-19-40(42)39-18-5-7-20-41(39)47-25-12-16-29-53(47)56(54)38-31-32-46-45-24-11-15-28-51(45)55(52(46)35-38)49-26-13-9-22-43(49)44-23-10-14-27-50(44)55/h3-35H,1-2H2/b36-17+.
What are the key properties of 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene?
16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene has a molecular weight of 711.91 g/mol, XLogP of 14.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene is sourced from PubChem (CID 142363382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).