N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine

C61H46N2OS — CID 155483595

IUPACN-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5CCCCC54)cc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C61H46N2OS/c1-4-18-42(19-5-1)62(43-20-6-2-7-21-43)45-34-32-41(33-35-45)51-38-47(40-59-60(51)50-26-12-17-31-58(50)65-59)63(44-22-8-3-9-23-44)46-36-37-57-55(39-46)61(54-29-15-16-30-56(54)64-57)52-27-13-10-24-48(52)49-25-11-14-28-53(49)61/h1-10,12-13,15-24,26-27,29-40,49,53H,11,14,25,28H2
InChIKeyALNVLGSROYFWDE-UHFFFAOYSA-N
MW855.12 g/mol
LogP17.39
Rot. Bonds7

About N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine

N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine (PubChem CID 155483595) has the molecular formula C61H46N2OS and a molecular weight of 855.12 g/mol. Its IUPAC name is N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine.

Molecular Properties

Compound NameN-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine
PubChem CID155483595
Molecular FormulaC61H46N2OS
Molecular Weight855.12 g/mol
Exact Mass854.33
IUPAC NameN-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5CCCCC54)cc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C61H46N2OS/c1-4-18-42(19-5-1)62(43-20-6-2-7-21-43)45-34-32-41(33-35-45)51-38-47(40-59-60(51)50-26-12-17-31-58(50)65-59)63(44-22-8-3-9-23-44)46-36-37-57-55(39-46)61(54-29-15-16-30-56(54)64-57)52-27-13-10-24-48(52)49-25-11-14-28-53(49)61/h1-10,12-13,15-24,26-27,29-40,49,53H,11,14,25,28H2
InChIKeyALNVLGSROYFWDE-UHFFFAOYSA-N
XLogP17.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-1-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477752
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-3-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 167177079
7-N-dibenzothiophen-2-yl-2-N-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
N-(4-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-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),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463343
5-(4-dibenzothiophen-1-ylphenyl)-3-N-(3,5-diphenylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 122551978
N-phenyl-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),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463442
N-phenyl-N-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-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),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463532
N-phenyl-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]-11'-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 130463393
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3-amine
CID 167177645
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-2-yl)-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-(9,9-dimethylfluoren-3-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158900066
N-(4-phenylphenyl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130465378
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-xanthene]-2-amine
CID 171766773

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine?
The IUPAC name of N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine (CID 155483595) is N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine.
What is the SMILES notation for N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine?
The canonical SMILES for N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine is c1ccc(N(c2ccccc2)c2ccc(-c3cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5CCCCC54)cc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine?
The InChIKey is ALNVLGSROYFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2OS/c1-4-18-42(19-5-1)62(43-20-6-2-7-21-43)45-34-32-41(33-35-45)51-38-47(40-59-60(51)50-26-12-17-31-58(50)65-59)63(44-22-8-3-9-23-44)46-36-37-57-55(39-46)61(54-29-15-16-30-56(54)64-57)52-27-13-10-24-48(52)49-25-11-14-28-53(49)61/h1-10,12-13,15-24,26-27,29-40,49,53H,11,14,25,28H2.
What are the key properties of N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine?
N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine has a molecular weight of 855.12 g/mol, XLogP of 17.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine is sourced from PubChem (CID 155483595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).