9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine

C58H39NS — CID 130380178

IUPAC9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4C4(c6ccccc6-c6cc7c(cc64)sc4ccccc47)c4ccccc4-5)c3)cc21
InChIInChI=1S/C58H39NS/c1-57(2)49-26-10-6-20-41(49)44-31-30-39(33-52(44)57)59(37-17-4-3-5-18-37)38-19-14-16-36(32-38)40-24-15-25-46-42-21-7-11-27-50(42)58(56(40)46)51-28-12-8-22-43(51)47-34-48-45-23-9-13-29-54(45)60-55(48)35-53(47)58/h3-35H,1-2H3
InChIKeyJRPGFOLVXXIQHE-UHFFFAOYSA-N
MW782.02 g/mol
LogP15.84
Rot. Bonds4

About 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine

9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine (PubChem CID 130380178) has the molecular formula C58H39NS and a molecular weight of 782.02 g/mol. Its IUPAC name is 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine
PubChem CID130380178
Molecular FormulaC58H39NS
Molecular Weight782.02 g/mol
Exact Mass781.28
IUPAC Name9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4C4(c6ccccc6-c6cc7c(cc64)sc4ccccc47)c4ccccc4-5)c3)cc21
InChIInChI=1S/C58H39NS/c1-57(2)49-26-10-6-20-41(49)44-31-30-39(33-52(44)57)59(37-17-4-3-5-18-37)38-19-14-16-36(32-38)40-24-15-25-46-42-21-7-11-27-50(42)58(56(40)46)51-28-12-8-22-43(51)47-34-48-45-23-9-13-29-54(45)60-55(48)35-53(47)58/h3-35H,1-2H3
InChIKeyJRPGFOLVXXIQHE-UHFFFAOYSA-N
XLogP15.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.02
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463375
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
4-N-dibenzothiophen-2-yl-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 138667358
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
N-[4-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146647899
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-2-amine
CID 134487986
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-(9-dibenzothiophen-2-yl-9-phenylfluoren-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 122593365
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463448
N-(9,9-dimethylfluoren-2-yl)-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
CID 118405888

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine (CID 130380178) is 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(-c4cccc5c4C4(c6ccccc6-c6cc7c(cc64)sc4ccccc47)c4ccccc4-5)c3)cc21.
What is the InChIKey of 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine?
The InChIKey is JRPGFOLVXXIQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NS/c1-57(2)49-26-10-6-20-41(49)44-31-30-39(33-52(44)57)59(37-17-4-3-5-18-37)38-19-14-16-36(32-38)40-24-15-25-46-42-21-7-11-27-50(42)58(56(40)46)51-28-12-8-22-43(51)47-34-48-45-23-9-13-29-54(45)60-55(48)35-53(47)58/h3-35H,1-2H3.
What are the key properties of 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine?
9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine has a molecular weight of 782.02 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-phenyl-N-(3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-1-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 130380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).