N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine

C65H42N2OS — CID 169305220

IUPACN-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)cc2)cc1
InChIInChI=1S/C65H42N2OS/c1-3-17-47(18-4-1)66(48-19-5-2-6-20-48)49-31-27-43(28-32-49)44-29-33-50(34-30-44)67(52-35-37-55-56-39-45-15-7-8-16-46(45)40-63(56)69-64(55)42-52)51-36-38-60-62(41-51)68-61-26-14-13-25-59(61)65(60)57-23-11-9-21-53(57)54-22-10-12-24-58(54)65/h1-42H
InChIKeyDKLGVFYXMUHJKB-UHFFFAOYSA-N
MW899.13 g/mol
LogP18.28
Rot. Bonds7

About N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine

N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine (PubChem CID 169305220) has the molecular formula C65H42N2OS and a molecular weight of 899.13 g/mol. Its IUPAC name is N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine.

Molecular Properties

Compound NameN-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine
PubChem CID169305220
Molecular FormulaC65H42N2OS
Molecular Weight899.13 g/mol
Exact Mass898.30
IUPAC NameN-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)cc2)cc1
InChIInChI=1S/C65H42N2OS/c1-3-17-47(18-4-1)66(48-19-5-2-6-20-48)49-31-27-43(28-32-49)44-29-33-50(34-30-44)67(52-35-37-55-56-39-45-15-7-8-16-46(45)40-63(56)69-64(55)42-52)51-36-38-60-62(41-51)68-61-26-14-13-25-59(61)65(60)57-23-11-9-21-53(57)54-22-10-12-24-58(54)65/h1-42H
InChIKeyDKLGVFYXMUHJKB-UHFFFAOYSA-N
XLogP18.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.13
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794868
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3-amine
CID 167177645
N-naphthalen-2-yl-N-phenylspiro[fluorene-9,9'-xanthene]-3'-amine
CID 167177755
N,N-diphenyl-4-spiro[benzo[b]xanthene-12,9'-fluorene]-3'-ylaniline
CID 172539696
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,9'-xanthene]-3-amine
CID 167177758
N,4-diphenyl-N-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-3'-ylphenyl)aniline
CID 172539697
N-phenyl-N-(6-phenylnaphthalen-2-yl)spiro[benzo[a]phenalene-7,9'-xanthene]-3'-amine
CID 164794128
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-xanthene]-2-amine
CID 171766773
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]-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
4-naphthalen-2-yl-N-phenyl-N-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)aniline
CID 167176702
N-dibenzofuran-3-yl-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3'-amine
CID 174232918

Frequently Asked Questions

What is the IUPAC name of N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine?
The IUPAC name of N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine (CID 169305220) is N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine.
What is the SMILES notation for N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine?
The canonical SMILES for N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)cc2)cc1.
What is the InChIKey of N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine?
The InChIKey is DKLGVFYXMUHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2OS/c1-3-17-47(18-4-1)66(48-19-5-2-6-20-48)49-31-27-43(28-32-49)44-29-33-50(34-30-44)67(52-35-37-55-56-39-45-15-7-8-16-46(45)40-63(56)69-64(55)42-52)51-36-38-60-62(41-51)68-61-26-14-13-25-59(61)65(60)57-23-11-9-21-53(57)54-22-10-12-24-58(54)65/h1-42H.
What are the key properties of N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine?
N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine has a molecular weight of 899.13 g/mol, XLogP of 18.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine is sourced from PubChem (CID 169305220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).