N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine

C52H40N2S — CID 155399719

IUPACN-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4sc5ccccc5c4c3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H40N2S/c1-5-13-46-40(9-1)41-23-21-39(31-47(41)52(46)34-26-32-25-33(28-34)29-35(52)27-32)53(38-22-24-51-45(30-38)44-12-4-8-16-50(44)55-51)36-17-19-37(20-18-36)54-48-14-6-2-10-42(48)43-11-3-7-15-49(43)54/h1-24,30-35H,25-29H2
InChIKeyYPCSYBUOCFJCOC-UHFFFAOYSA-N
MW724.97 g/mol
LogP14.34
Rot. Bonds4

About N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine

N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine (PubChem CID 155399719) has the molecular formula C52H40N2S and a molecular weight of 724.97 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
PubChem CID155399719
Molecular FormulaC52H40N2S
Molecular Weight724.97 g/mol
Exact Mass724.29
IUPAC NameN-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4sc5ccccc5c4c3)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H40N2S/c1-5-13-46-40(9-1)41-23-21-39(31-47(41)52(46)34-26-32-25-33(28-34)29-35(52)27-32)53(38-22-24-51-45(30-38)44-12-4-8-16-50(44)55-51)36-17-19-37(20-18-36)54-48-14-6-2-10-42(48)43-11-3-7-15-49(43)54/h1-24,30-35H,25-29H2
InChIKeyYPCSYBUOCFJCOC-UHFFFAOYSA-N
XLogP14.34
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-2-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)carbazole
CID 164810223
2-dibenzothiophen-2-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809995
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine;N-dibenzofuran-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzothiophen-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 163969722
N-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine;9-phenyl-N,N-bis(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine;9-phenyl-N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-ylcarbazol-3-amine
CID 159384155
N-(9H-fluoren-3-yl)-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-amine
CID 155399670
N,9-diphenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine
CID 156568137
CID 159039073
CID 159039073
2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295
N-(4-carbazol-9-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;N,N-dinaphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine;N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163899545
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]carbazol-2-amine
CID 155399565
N,N-bis(4-carbazol-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-carbazol-9-ylphenyl)-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine;methane
CID 163790802
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170113387

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine?
The IUPAC name of N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine (CID 155399719) is N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine.
What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine?
The canonical SMILES for N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine is c1ccc2c(c1)-c1ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc4sc5ccccc5c4c3)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine?
The InChIKey is YPCSYBUOCFJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2S/c1-5-13-46-40(9-1)41-23-21-39(31-47(41)52(46)34-26-32-25-33(28-34)29-35(52)27-32)53(38-22-24-51-45(30-38)44-12-4-8-16-50(44)55-51)36-17-19-37(20-18-36)54-48-14-6-2-10-42(48)43-11-3-7-15-49(43)54/h1-24,30-35H,25-29H2.
What are the key properties of N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine?
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine has a molecular weight of 724.97 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine is sourced from PubChem (CID 155399719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).