2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol

C44H31NS — CID 170132483

IUPAC2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol
SMILESCc1c(S)cccc1-n1c2ccccc2c2cc(-c3ccc4c(c3)-c3ccccc3C4c3cccc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C44H31NS/c1-28-40(19-10-20-43(28)46)45-41-18-8-7-16-35(41)39-27-32(22-24-42(39)45)31-21-23-37-38(26-31)34-15-5-6-17-36(34)44(37)33-14-9-13-30(25-33)29-11-3-2-4-12-29/h2-27,44,46H,1H3
InChIKeyRZQNBUNXNYKVHP-UHFFFAOYSA-N
MW605.81 g/mol
LogP11.88
Rot. Bonds4

About 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol

2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol (PubChem CID 170132483) has the molecular formula C44H31NS and a molecular weight of 605.81 g/mol. Its IUPAC name is 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol.

Molecular Properties

Compound Name2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol
PubChem CID170132483
Molecular FormulaC44H31NS
Molecular Weight605.81 g/mol
Exact Mass605.22
IUPAC Name2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol
SMILESCc1c(S)cccc1-n1c2ccccc2c2cc(-c3ccc4c(c3)-c3ccccc3C4c3cccc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C44H31NS/c1-28-40(19-10-20-43(28)46)45-41-18-8-7-16-35(41)39-27-32(22-24-42(39)45)31-21-23-37-38(26-31)34-15-5-6-17-36(34)44(37)33-14-9-13-30(25-33)29-11-3-2-4-12-29/h2-27,44,46H,1H3
InChIKeyRZQNBUNXNYKVHP-UHFFFAOYSA-N
XLogP11.88
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.81
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[9-[3-(4-carbazol-9-ylphenyl)phenyl]-9H-fluoren-3-yl]-9-phenylcarbazole
CID 170060039
3-(9-phenyl-9H-fluoren-3-yl)-9-(4-phenylphenyl)carbazole
CID 170253658
9-phenyl-3-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]carbazole
CID 118423662
9-dibenzothiophen-4-yl-3-(9-phenyl-9H-fluoren-3-yl)carbazole
CID 126755928
9-(2-phenylphenyl)-3-[3-[9-(2-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]carbazole
CID 71232640
3-[4-[(9R)-3-(3-carbazol-9-ylphenyl)-9H-fluoren-9-yl]phenyl]-9-(4-phenylphenyl)carbazole
CID 170074676
3-[9-(3-dibenzofuran-2-ylphenyl)-9H-fluoren-3-yl]-9-phenylcarbazole
CID 126753873
3-carbazol-9-yl-9-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;4-carbazol-9-yl-9-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;4-carbazol-9-yl-9-[3-[3-(9H-fluoren-9-yl)phenyl]phenyl]carbazole;methane
CID 165101963
3-[9-(3,5-diphenylphenyl)-9H-fluoren-3-yl]-9-naphthalen-2-yl-9H-fluorene;3-(9-naphthalen-2-yl-9H-fluoren-3-yl)-9-(3-phenylphenyl)carbazole
CID 161333378
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-[9-[3-(trifluoromethyl)phenyl]-9H-fluoren-3-yl]carbazole
CID 88567746
4-carbazol-9-yl-9-[3-[3-(9H-fluoren-9-yl)phenyl]phenyl]carbazole
CID 164800354
5-naphthalen-2-yl-11-phenyl-2-[9-(3-phenylphenyl)carbazol-3-yl]indolo[3,2-b]carbazole;5-naphthalen-2-yl-7-phenyl-2-[9-(3-phenylphenyl)-9H-fluoren-3-yl]-7H-indeno[2,1-b]carbazole
CID 157209496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol?
The IUPAC name of 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol (CID 170132483) is 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol.
What is the SMILES notation for 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol?
The canonical SMILES for 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol is Cc1c(S)cccc1-n1c2ccccc2c2cc(-c3ccc4c(c3)-c3ccccc3C4c3cccc(-c4ccccc4)c3)ccc21.
What is the InChIKey of 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol?
The InChIKey is RZQNBUNXNYKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NS/c1-28-40(19-10-20-43(28)46)45-41-18-8-7-16-35(41)39-27-32(22-24-42(39)45)31-21-23-37-38(26-31)34-15-5-6-17-36(34)44(37)33-14-9-13-30(25-33)29-11-3-2-4-12-29/h2-27,44,46H,1H3.
What are the key properties of 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol?
2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol has a molecular weight of 605.81 g/mol, XLogP of 11.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol is sourced from PubChem (CID 170132483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).