N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine

C42H35N — CID 155330682

IUPACN-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
SMILESC#Cc1cc(C)ccc1N(c1ccc2c(c1)C1(C(C)=C(/C=C\C)c3ccccc31)c1ccccc1-2)c1ccc(C)cc1C
InChIInChI=1S/C42H35N/c1-7-13-33-30(6)42(37-16-11-9-14-34(33)37)38-17-12-10-15-35(38)36-21-20-32(26-39(36)42)43(40-22-18-27(3)24-29(40)5)41-23-19-28(4)25-31(41)8-2/h2,7,9-26H,1,3-6H3/b13-7-
InChIKeyARSGKGKSKWJWFC-QPEQYQDCSA-N
MW553.75 g/mol
LogP10.74
Rot. Bonds4

About N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine

N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine (PubChem CID 155330682) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
PubChem CID155330682
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC NameN-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
SMILESC#Cc1cc(C)ccc1N(c1ccc2c(c1)C1(C(C)=C(/C=C\C)c3ccccc31)c1ccccc1-2)c1ccc(C)cc1C
InChIInChI=1S/C42H35N/c1-7-13-33-30(6)42(37-16-11-9-14-34(33)37)38-17-12-10-15-35(38)36-21-20-32(26-39(36)42)43(40-22-18-27(3)24-29(40)5)41-23-19-28(4)25-31(41)8-2/h2,7,9-26H,1,3-6H3/b13-7-
InChIKeyARSGKGKSKWJWFC-QPEQYQDCSA-N
XLogP10.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2'-methyl-1'-[(Z)-prop-1-enyl]spiro[fluorene-9,3'-indene]-2,5'-diamine
CID 163887285
2',7'-dimethyl-N-(2-methyl-4-phenylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164784257
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605
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
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
1'-ethenyl-2-methyl-2'-[(E)-2-(4-methyl-N-(4-methylphenyl)anilino)prop-1-enyl]-5-N,5-N,5-N',5-N'-tetrakis(4-methylphenyl)-1-[(Z)-prop-1-enyl]-3,3'-spirobi[indene]-5,5'-diamine
CID 166923451
3-bromo-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 170136169
N-(3,5-dimethylphenyl)-2,7,10,10-tetramethyl-N-(2,7,7'-trimethyl-9,9'-spirobi[fluorene]-2'-yl)spiro[anthracene-9,9'-fluorene]-2'-amine
CID 177067256
9,9-bis(2,4-dimethylphenyl)-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine
CID 139762405
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N,4-N,4-N-tetrakis(9,9-dimethylfluoren-2-yl)-2-methylbenzene-1,4-diamine
CID 158320623
7-N',17-N'-bis(2,4-dimethylphenyl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7',17'-diamine
CID 164938471
N-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine (CID 155330682) is N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine is C#Cc1cc(C)ccc1N(c1ccc2c(c1)C1(C(C)=C(/C=C\C)c3ccccc31)c1ccccc1-2)c1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine?
The InChIKey is ARSGKGKSKWJWFC-QPEQYQDCSA-N. The full InChI is InChI=1S/C42H35N/c1-7-13-33-30(6)42(37-16-11-9-14-34(33)37)38-17-12-10-15-35(38)36-21-20-32(26-39(36)42)43(40-22-18-27(3)24-29(40)5)41-23-19-28(4)25-31(41)8-2/h2,7,9-26H,1,3-6H3/b13-7-.
What are the key properties of N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine?
N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine has a molecular weight of 553.75 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-(2-ethynyl-4-methylphenyl)-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine is sourced from PubChem (CID 155330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).