3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine

C46H36N2S — CID 118545929

IUPAC3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine
SMILESCC1C=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(-c4cc5sc6ccccc6c5cc4Nc4ccccc4)cc23)C1
InChIInChI=1S/C46H36N2S/c1-28-17-20-34-37-24-29(36-27-45-38(35-14-8-10-16-44(35)49-45)26-41(36)47-30-11-5-4-6-12-30)18-22-42(37)48(43(34)23-28)31-19-21-33-32-13-7-9-15-39(32)46(2,3)40(33)25-31/h4-22,24-28,47H,23H2,1-3H3
InChIKeyRGIDMDCOBSFCEF-UHFFFAOYSA-N
MW648.88 g/mol
LogP12.92
Rot. Bonds4

About 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine

3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine (PubChem CID 118545929) has the molecular formula C46H36N2S and a molecular weight of 648.88 g/mol. Its IUPAC name is 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine.

Molecular Properties

Compound Name3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine
PubChem CID118545929
Molecular FormulaC46H36N2S
Molecular Weight648.88 g/mol
Exact Mass648.26
IUPAC Name3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine
SMILESCC1C=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(-c4cc5sc6ccccc6c5cc4Nc4ccccc4)cc23)C1
InChIInChI=1S/C46H36N2S/c1-28-17-20-34-37-24-29(36-27-45-38(35-14-8-10-16-44(35)49-45)26-41(36)47-30-11-5-4-6-12-30)18-22-42(37)48(43(34)23-28)31-19-21-33-32-13-7-9-15-39(32)46(2,3)40(33)25-31/h4-22,24-28,47H,23H2,1-3H3
InChIKeyRGIDMDCOBSFCEF-UHFFFAOYSA-N
XLogP12.92
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-dibenzothiophen-3-yl-9-(9,9-diphenylfluoren-2-yl)-N-phenylcarbazol-2-amine
CID 118545932
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole
CID 118146054
N-(4-dibenzothiophen-2-yl-2-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154949770
2-(9,9-dimethylfluoren-2-yl)-4-(3-methyl-3,4-dihydrocarbazol-9-yl)aniline
CID 118507114
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
8-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 126596466
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523

Frequently Asked Questions

What is the IUPAC name of 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine?
The IUPAC name of 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine (CID 118545929) is 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine.
What is the SMILES notation for 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine?
The canonical SMILES for 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine is CC1C=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc(-c4cc5sc6ccccc6c5cc4Nc4ccccc4)cc23)C1.
What is the InChIKey of 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine?
The InChIKey is RGIDMDCOBSFCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2S/c1-28-17-20-34-37-24-29(36-27-45-38(35-14-8-10-16-44(35)49-45)26-41(36)47-30-11-5-4-6-12-30)18-22-42(37)48(43(34)23-28)31-19-21-33-32-13-7-9-15-39(32)46(2,3)40(33)25-31/h4-22,24-28,47H,23H2,1-3H3.
What are the key properties of 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine?
3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine has a molecular weight of 648.88 g/mol, XLogP of 12.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(9,9-dimethylfluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-N-phenyldibenzothiophen-2-amine is sourced from PubChem (CID 118545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).