2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine

C51H44N2 — CID 130371077

IUPAC2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine
SMILESCC1=CC(N(c2ccccc2)C2C=CC3=C(C2)C2(C4=C(C=CCC4)c4ccccc42)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc23)=CCC1
InChIInChI=1S/C51H44N2/c1-35-15-13-21-39(31-35)52(37-17-5-3-6-18-37)41-27-29-45-46-30-28-42(53(38-19-7-4-8-20-38)40-22-14-16-36(2)32-40)34-50(46)51(49(45)33-41)47-25-11-9-23-43(47)44-24-10-12-26-48(44)51/h3-11,13,15,17-25,27-33,42H,12,14,16,26,34H2,1-2H3
InChIKeyZYFDHYZXOHLHBW-UHFFFAOYSA-N
MW684.93 g/mol
LogP13.09
Rot. Bonds6

About 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine

2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine (PubChem CID 130371077) has the molecular formula C51H44N2 and a molecular weight of 684.93 g/mol. Its IUPAC name is 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine.

Molecular Properties

Compound Name2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine
PubChem CID130371077
Molecular FormulaC51H44N2
Molecular Weight684.93 g/mol
Exact Mass684.35
IUPAC Name2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine
SMILESCC1=CC(N(c2ccccc2)C2C=CC3=C(C2)C2(C4=C(C=CCC4)c4ccccc42)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc23)=CCC1
InChIInChI=1S/C51H44N2/c1-35-15-13-21-39(31-35)52(37-17-5-3-6-18-37)41-27-29-45-46-30-28-42(53(38-19-7-4-8-20-38)40-22-14-16-36(2)32-40)34-50(46)51(49(45)33-41)47-25-11-9-23-43(47)44-24-10-12-26-48(44)51/h3-11,13,15,17-25,27-33,42H,12,14,16,26,34H2,1-2H3
InChIKeyZYFDHYZXOHLHBW-UHFFFAOYSA-N
XLogP13.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine with MolForge

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Related Compounds

9,9-dimethyl-2-N-(3-methylcyclohexa-1,5-dien-1-yl)-7-N-(5-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-1,2-dihydrofluorene-2,7-diamine
CID 163470569
7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
CID 175611283
4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 145464393
4-N'-cyclohexa-1,5-dien-1-yl-2-N-phenyl-4-N'-(6-phenylcyclohexa-2,4-dien-1-yl)-2-N-(4-phenylphenyl)spiro[7,8-dihydrofluorene-9,9'-fluorene]-2,4'-diamine
CID 135218208
2-N'-[4-(3-methylphenyl)phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 170019632
2-methyl-N-[4-[4-(3-methyl-N-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)anilino)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 89334238
N,4-diphenyl-N-[4-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]phenyl]aniline
CID 70822820
2-N',7-N'-bis(4-tert-butylphenyl)-2-N',7-N'-bis(3-methylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 153485901
N-(9,9-dimethylfluoren-2-yl)-N,2',7'-triphenylspiro[1,2-dihydrofluorene-9,9'-xanthene]-2-amine
CID 170242116
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
N-(9',9'-dimethylspiro[7,8-dihydrofluorene-9,10'-anthracene]-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 142480985
9-(4-methylphenyl)-7,9-diphenyl-N,N-bis(4-phenylphenyl)-7,8-dihydrofluoren-2-amine
CID 90277846

Frequently Asked Questions

What is the IUPAC name of 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine?
The IUPAC name of 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine (CID 130371077) is 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine.
What is the SMILES notation for 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine?
The canonical SMILES for 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine is CC1=CC(N(c2ccccc2)C2C=CC3=C(C2)C2(C4=C(C=CCC4)c4ccccc42)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc23)=CCC1.
What is the InChIKey of 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine?
The InChIKey is ZYFDHYZXOHLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N2/c1-35-15-13-21-39(31-35)52(37-17-5-3-6-18-37)41-27-29-45-46-30-28-42(53(38-19-7-4-8-20-38)40-22-14-16-36(2)32-40)34-50(46)51(49(45)33-41)47-25-11-9-23-43(47)44-24-10-12-26-48(44)51/h3-11,13,15,17-25,27-33,42H,12,14,16,26,34H2,1-2H3.
What are the key properties of 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine?
2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine has a molecular weight of 684.93 g/mol, XLogP of 13.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(5-methylcyclohexa-1,5-dien-1-yl)-7-N'-(3-methylphenyl)-2-N',7-N'-diphenyl-9,9'-spirobi[1,2-dihydrofluorene]-2',7'-diamine is sourced from PubChem (CID 130371077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).