N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

C52H41N — CID 155475879

IUPACN-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC=C/C=C\C1=Cc2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3C3=CCCC=C3)cc2C1(C)C
InChIInChI=1S/C52H41N/c1-4-5-19-37-32-36-28-29-38(33-48(36)51(37,2)3)53(50-27-16-12-20-40(50)35-17-7-6-8-18-35)39-30-31-44-43-23-11-15-26-47(43)52(49(44)34-39)45-24-13-9-21-41(45)42-22-10-14-25-46(42)52/h4-5,7,9-34H,1,6,8H2,2-3H3/b19-5-
InChIKeyZXYFBEOXLGVRHL-IPKBDRFQSA-N
MW679.91 g/mol
LogP13.65
Rot. Bonds6

About N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 155475879) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID155475879
Molecular FormulaC52H41N
Molecular Weight679.91 g/mol
Exact Mass679.32
IUPAC NameN-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESC=C/C=C\C1=Cc2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3C3=CCCC=C3)cc2C1(C)C
InChIInChI=1S/C52H41N/c1-4-5-19-37-32-36-28-29-38(33-48(36)51(37,2)3)53(50-27-16-12-20-40(50)35-17-7-6-8-18-35)39-30-31-44-43-23-11-15-26-47(43)52(49(44)34-39)45-24-13-9-21-41(45)42-22-10-14-25-46(42)52/h4-5,7,9-34H,1,6,8H2,2-3H3/b19-5-
InChIKeyZXYFBEOXLGVRHL-IPKBDRFQSA-N
XLogP13.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine with MolForge

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Related Compounds

1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 144590575
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
3'-[(1Z)-buta-1,3-dienyl]-1-N,2-N'-bis(9,9-dimethylfluoren-2-yl)-1-N,2-N'-diphenylspiro[fluorene-9,1'-indene]-1,2'-diamine
CID 135254896
2'-[(1Z)-buta-1,3-dienyl]-N-phenyl-N-[4-[4-(N-[4-[2-(2-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]anilino)phenyl]phenyl]spiro[fluorene-9,3'-indene]-5'-amine
CID 143240276
2-cyclohexa-1,5-dien-1-yl-N-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]aniline
CID 142480920
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3,3-tetramethyl-N-[2-(2-phenylphenyl)phenyl]inden-5-amine
CID 123612637
bis(N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine);N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine
CID 161294273
9,9-dimethyl-N-phenyl-N-(2-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 167176259
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-amine
CID 142541184
N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 154972745
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 162362975

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 155475879) is N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is C=C/C=C\C1=Cc2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3C3=CCCC=C3)cc2C1(C)C.
What is the InChIKey of N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is ZXYFBEOXLGVRHL-IPKBDRFQSA-N. The full InChI is InChI=1S/C52H41N/c1-4-5-19-37-32-36-28-29-38(33-48(36)51(37,2)3)53(50-27-16-12-20-40(50)35-17-7-6-8-18-35)39-30-31-44-43-23-11-15-26-47(43)52(49(44)34-39)45-24-13-9-21-41(45)42-22-10-14-25-46(42)52/h4-5,7,9-34H,1,6,8H2,2-3H3/b19-5-.
What are the key properties of N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 679.91 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1Z)-buta-1,3-dienyl]-3,3-dimethylinden-5-yl]-N-(2-cyclohexa-1,5-dien-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 155475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).