4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine

C61H48N2 — CID 118565279

IUPAC4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(CC3)c3ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21
InChIInChI=1S/C61H48N2/c1-59(2)51-24-13-11-20-44(51)46-29-26-41(36-54(46)59)62(39-16-7-5-8-17-39)42-27-31-48-49-22-15-23-50-57(33-32-53(58(49)50)61(34-35-61)56(48)38-42)63(40-18-9-6-10-19-40)43-28-30-47-45-21-12-14-25-52(45)60(3,4)55(47)37-43/h5-33,36-38H,34-35H2,1-4H3
InChIKeyQWFJLJZAWDCEEP-UHFFFAOYSA-N
MW809.07 g/mol
LogP16.45
Rot. Bonds6

About 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine

4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine (PubChem CID 118565279) has the molecular formula C61H48N2 and a molecular weight of 809.07 g/mol. Its IUPAC name is 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine.

Molecular Properties

Compound Name4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine
PubChem CID118565279
Molecular FormulaC61H48N2
Molecular Weight809.07 g/mol
Exact Mass808.38
IUPAC Name4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(CC3)c3ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21
InChIInChI=1S/C61H48N2/c1-59(2)51-24-13-11-20-44(51)46-29-26-41(36-54(46)59)62(39-16-7-5-8-17-39)42-27-31-48-49-22-15-23-50-57(33-32-53(58(49)50)61(34-35-61)56(48)38-42)63(40-18-9-6-10-19-40)43-28-30-47-45-21-12-14-25-52(45)60(3,4)55(47)37-43/h5-33,36-38H,34-35H2,1-4H3
InChIKeyQWFJLJZAWDCEEP-UHFFFAOYSA-N
XLogP16.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.07
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(9,9-dimethylfluoren-2-yl)-4-N-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-[4-(N-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,4-N-diphenyl-4-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-1-N-[4-[4-(N-[4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 158953049
N,N-diphenyl-6-[4-(N-phenylanilino)spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-yl]pyridin-3-amine
CID 118565253
(3R)-5-N'-(9,9-dimethylfluoren-2-yl)-5-N'-naphthalen-1-yl-5-N,5-N-diphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780186
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[benzo[a]phenalene-7,1'-cyclopropane]-9-amine
CID 118565245
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
12-N-(9,9-dimethylfluoren-2-yl)-5-N,5-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855534
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N-diphenyl-4-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 159694712
1-N-(9,9-dimethylfluoren-2-yl)-4-N-naphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 59025130
2-N-[4-(N-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]-9,9-dimethyl-2-N,7-N,7-N-triphenylfluorene-2,7-diamine;2-N',7-N',7-N'-triphenyl-2-N'-[4-(N-[7'-(N-phenylanilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 159780525
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
5-N,12-N-bis(9,9-dimethylfluoren-2-yl)-5-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 166900756
1-N-(9,9-dimethylfluoren-2-yl)-1-N-methyl-4-N,4-N-diphenylnaphthalene-1,4-diamine
CID 58903670

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine?
The IUPAC name of 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine (CID 118565279) is 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine.
What is the SMILES notation for 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine?
The canonical SMILES for 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(CC3)c3ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21.
What is the InChIKey of 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine?
The InChIKey is QWFJLJZAWDCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2/c1-59(2)51-24-13-11-20-44(51)46-29-26-41(36-54(46)59)62(39-16-7-5-8-17-39)42-27-31-48-49-22-15-23-50-57(33-32-53(58(49)50)61(34-35-61)56(48)38-42)63(40-18-9-6-10-19-40)43-28-30-47-45-21-12-14-25-52(45)60(3,4)55(47)37-43/h5-33,36-38H,34-35H2,1-4H3.
What are the key properties of 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine?
4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine has a molecular weight of 809.07 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,9-N-bis(9,9-dimethylfluoren-2-yl)-4-N,9-N-diphenylspiro[benzo[a]phenalene-7,1'-cyclopropane]-4,9-diamine is sourced from PubChem (CID 118565279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).