N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine

C64H45NS — CID 170119312

IUPACN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(N(c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)ccc32)c2ccccc21
InChIInChI=1S/C64H45NS/c1-63(2)54-31-14-16-33-56(54)64(57-34-17-15-32-55(57)63)52-30-13-10-27-48(52)51-41-43(39-40-53(51)64)65(59-36-20-38-61-62(59)50-29-12-19-37-60(50)66-61)58-35-18-11-28-49(58)47-26-9-8-25-46(47)45-24-7-6-23-44(45)42-21-4-3-5-22-42/h3-41H,1-2H3
InChIKeyVWORMCXEOUYIOK-UHFFFAOYSA-N
MW860.14 g/mol
LogP17.53
Rot. Bonds6

About N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine

N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine (PubChem CID 170119312) has the molecular formula C64H45NS and a molecular weight of 860.14 g/mol. Its IUPAC name is N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
PubChem CID170119312
Molecular FormulaC64H45NS
Molecular Weight860.14 g/mol
Exact Mass859.33
IUPAC NameN-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(N(c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)ccc32)c2ccccc21
InChIInChI=1S/C64H45NS/c1-63(2)54-31-14-16-33-56(54)64(57-34-17-15-32-55(57)63)52-30-13-10-27-48(52)51-41-43(39-40-53(51)64)65(59-36-20-38-61-62(59)50-29-12-19-37-60(50)66-61)58-35-18-11-28-49(58)47-26-9-8-25-46(47)45-24-7-6-23-44(45)42-21-4-3-5-22-42/h3-41H,1-2H3
InChIKeyVWORMCXEOUYIOK-UHFFFAOYSA-N
XLogP17.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.14
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 167177582
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757
N-(4-dibenzothiophen-1-ylphenyl)-N-[2-[2-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 168839586
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308789
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 176583138
N-(2-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'-yldibenzofuran-1-amine
CID 130463327
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-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[anthracene-10,9'-fluorene]-3'-amine
CID 170116614
N-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-1-amine
CID 139568348
N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-1-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine;N-(9,9-dimethylfluoren-4-yl)-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 163669612
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine (CID 170119312) is N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(N(c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)ccc32)c2ccccc21.
What is the InChIKey of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine?
The InChIKey is VWORMCXEOUYIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45NS/c1-63(2)54-31-14-16-33-56(54)64(57-34-17-15-32-55(57)63)52-30-13-10-27-48(52)51-41-43(39-40-53(51)64)65(59-36-20-38-61-62(59)50-29-12-19-37-60(50)66-61)58-35-18-11-28-49(58)47-26-9-8-25-46(47)45-24-7-6-23-44(45)42-21-4-3-5-22-42/h3-41H,1-2H3.
What are the key properties of N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine?
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine has a molecular weight of 860.14 g/mol, XLogP of 17.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 170119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).