[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite

C43H32I2N2S2 — CID 126615908

IUPAC[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(SI)cc3)ccc2-c2cc3ccc(N(c4ccccc4)c4ccc(SI)cc4)cc3cc21
InChIInChI=1S/C43H32I2N2S2/c1-43(2)41-27-30-25-35(46(31-9-5-3-6-10-31)33-15-20-37(48-44)21-16-33)14-13-29(30)26-40(41)39-24-19-36(28-42(39)43)47(32-11-7-4-8-12-32)34-17-22-38(49-45)23-18-34/h3-28H,1-2H3
InChIKeyCHWIBNCIUTVACO-UHFFFAOYSA-N
MW894.69 g/mol
LogP14.97
Rot. Bonds8

About [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite

[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite (PubChem CID 126615908) has the molecular formula C43H32I2N2S2 and a molecular weight of 894.69 g/mol. Its IUPAC name is [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite.

Molecular Properties

Compound Name[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite
PubChem CID126615908
Molecular FormulaC43H32I2N2S2
Molecular Weight894.69 g/mol
Exact Mass894.01
IUPAC Name[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc(SI)cc3)ccc2-c2cc3ccc(N(c4ccccc4)c4ccc(SI)cc4)cc3cc21
InChIInChI=1S/C43H32I2N2S2/c1-43(2)41-27-30-25-35(46(31-9-5-3-6-10-31)33-15-20-37(48-44)21-16-33)14-13-29(30)26-40(41)39-24-19-36(28-42(39)43)47(32-11-7-4-8-12-32)34-17-22-38(49-45)23-18-34/h3-28H,1-2H3
InChIKeyCHWIBNCIUTVACO-UHFFFAOYSA-N
XLogP14.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.69
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
11,11-dimethyl-2-N,8-N-diphenyl-2-N,8-N-bis(4-trimethylsilylphenyl)benzo[b]fluorene-2,8-diamine
CID 140774313
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[b]fluoren-7-amine
CID 156554249
12,12-dimethyl-N-phenyl-N-(7,7,12,12-tetramethylindeno[2,1-g]fluoren-9-yl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290640
13,13,18,18-tetramethyl-8-N,8-N,23-N,23-N-tetraphenylheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155359969
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,22,22-tetramethyl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 130290138
2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine
CID 122416670
11-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-N,N,11-triphenylbenzo[b]fluoren-2-amine
CID 118145932
N-(9,9-diphenylfluoren-2-yl)-12,12-dimethyl-N-(3-methylphenyl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290189
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
6,6-dimethyl-3-N,8-N-dinaphthalen-2-yl-3-N,8-N-diphenylindeno[2,1-g]quinoline-3,8-diamine
CID 70882539

Frequently Asked Questions

What is the IUPAC name of [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite?
The IUPAC name of [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite (CID 126615908) is [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite.
What is the SMILES notation for [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite?
The canonical SMILES for [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite is CC1(C)c2cc(N(c3ccccc3)c3ccc(SI)cc3)ccc2-c2cc3ccc(N(c4ccccc4)c4ccc(SI)cc4)cc3cc21.
What is the InChIKey of [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite?
The InChIKey is CHWIBNCIUTVACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32I2N2S2/c1-43(2)41-27-30-25-35(46(31-9-5-3-6-10-31)33-15-20-37(48-44)21-16-33)14-13-29(30)26-40(41)39-24-19-36(28-42(39)43)47(32-11-7-4-8-12-32)34-17-22-38(49-45)23-18-34/h3-28H,1-2H3.
What are the key properties of [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite?
[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite has a molecular weight of 894.69 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite is sourced from PubChem (CID 126615908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).