4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]

C50H35BrN2 — CID 139480236

IUPAC4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
SMILESC/C=C(\C=C/C(C)n1c2ccccc2c2ccc3c(c21)C1(c2ccccc2-3)c2ccccc2-c2c(Br)cccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H35BrN2/c1-3-32(53-45-25-12-6-16-34(45)35-17-7-13-26-46(35)53)28-27-31(2)52-44-24-11-8-18-36(44)38-30-29-37-33-15-4-9-20-40(33)50(48(37)49(38)52)41-21-10-5-19-39(41)47-42(50)22-14-23-43(47)51/h3-31H,1-2H3/b28-27-,32-3+
InChIKeyUAIKUXMUNZBPRY-PBZIVAIUSA-N
MW743.75 g/mol
LogP13.69
Rot. Bonds4

About 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]

4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole] (PubChem CID 139480236) has the molecular formula C50H35BrN2 and a molecular weight of 743.75 g/mol. Its IUPAC name is 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole].

Molecular Properties

Compound Name4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
PubChem CID139480236
Molecular FormulaC50H35BrN2
Molecular Weight743.75 g/mol
Exact Mass742.20
IUPAC Name4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
SMILESC/C=C(\C=C/C(C)n1c2ccccc2c2ccc3c(c21)C1(c2ccccc2-3)c2ccccc2-c2c(Br)cccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C50H35BrN2/c1-3-32(53-45-25-12-6-16-34(45)35-17-7-13-26-46(35)53)28-27-31(2)52-44-24-11-8-18-36(44)38-30-29-37-33-15-4-9-20-40(33)50(48(37)49(38)52)41-21-10-5-19-39(41)47-42(50)22-14-23-43(47)51/h3-31H,1-2H3/b28-27-,32-3+
InChIKeyUAIKUXMUNZBPRY-PBZIVAIUSA-N
XLogP13.69
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.75
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The IUPAC name of 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole] (CID 139480236) is 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole].
What is the SMILES notation for 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The canonical SMILES for 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole] is C/C=C(\C=C/C(C)n1c2ccccc2c2ccc3c(c21)C1(c2ccccc2-3)c2ccccc2-c2c(Br)cccc21)n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
The InChIKey is UAIKUXMUNZBPRY-PBZIVAIUSA-N. The full InChI is InChI=1S/C50H35BrN2/c1-3-32(53-45-25-12-6-16-34(45)35-17-7-13-26-46(35)53)28-27-31(2)52-44-24-11-8-18-36(44)38-30-29-37-33-15-4-9-20-40(33)50(48(37)49(38)52)41-21-10-5-19-39(41)47-42(50)22-14-23-43(47)51/h3-31H,1-2H3/b28-27-,32-3+.
What are the key properties of 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole]?
4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole] has a molecular weight of 743.75 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11'-[(3Z,5E)-5-carbazol-9-ylhepta-3,5-dien-2-yl]spiro[fluorene-9,12'-indeno[2,1-a]carbazole] is sourced from PubChem (CID 139480236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).