N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine

C52H39N — CID 123342848

IUPACN-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESC=CC(=C)N(C(=C)C1=C(C)C2(C(C)=C(C=C)c3ccccc32)c2ccccc21)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C52H39N/c1-7-32(3)53(35(6)50-34(5)51(48-28-18-13-23-43(48)50)33(4)37(8-2)38-19-9-14-24-44(38)51)36-29-30-42-41-22-12-17-27-47(41)52(49(42)31-36)45-25-15-10-20-39(45)40-21-11-16-26-46(40)52/h7-31H,1-3,6H2,4-5H3
InChIKeyBRHYHMDTGDGYQS-UHFFFAOYSA-N
MW677.89 g/mol
LogP12.80
Rot. Bonds6

About N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine

N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 123342848) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine
PubChem CID123342848
Molecular FormulaC52H39N
Molecular Weight677.89 g/mol
Exact Mass677.31
IUPAC NameN-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESC=CC(=C)N(C(=C)C1=C(C)C2(C(C)=C(C=C)c3ccccc32)c2ccccc21)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C52H39N/c1-7-32(3)53(35(6)50-34(5)51(48-28-18-13-23-43(48)50)33(4)37(8-2)38-19-9-14-24-44(38)51)36-29-30-42-41-22-12-17-27-47(41)52(49(42)31-36)45-25-15-10-20-39(45)40-21-11-16-26-46(40)52/h7-31H,1-3,6H2,4-5H3
InChIKeyBRHYHMDTGDGYQS-UHFFFAOYSA-N
XLogP12.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3,3'-bis(ethenyl)-2,2'-dimethyl-1,1'-spirobi[indene]
CID 123721476
N-tert-butyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 23150330
2-buta-1,3-dien-2-yl-9,9'-spirobi[fluorene]
CID 153369638
2',3'-bis(ethenyl)-2-methylspiro[fluorene-9,1'-indene];ethane;methane
CID 163299187
11-N',11-N',17-N',17-N'-tetrakis(3,4-dimethylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262272
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605
2',3'-bis(ethenyl)-2-(4-methylphenyl)spiro[fluorene-9,1'-indene];methane
CID 143486387
N-[2-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]phenyl]-N-[2,3,3-trimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]-9,9'-spirobi[fluorene]-2-amine
CID 144663241
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
N-(9,9-diphenylfluoren-2-yl)-N-methyl-9,9'-spirobi[fluorene]-2-amine
CID 160501888
3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
CID 89150368
N-(4-deuteriophenyl)-N-methyl-9,9'-spirobi[fluorene]-2-amine;methane
CID 161082547

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine (CID 123342848) is N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine is C=CC(=C)N(C(=C)C1=C(C)C2(C(C)=C(C=C)c3ccccc32)c2ccccc21)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is BRHYHMDTGDGYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-7-32(3)53(35(6)50-34(5)51(48-28-18-13-23-43(48)50)33(4)37(8-2)38-19-9-14-24-44(38)51)36-29-30-42-41-22-12-17-27-47(41)52(49(42)31-36)45-25-15-10-20-39(45)40-21-11-16-26-46(40)52/h7-31H,1-3,6H2,4-5H3.
What are the key properties of N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine?
N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 677.89 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N-[1-(3-ethenyl-2,2'-dimethyl-1,3'-spirobi[indene]-1'-yl)ethenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 123342848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).