N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine

C58H45NS2 — CID 163746763

IUPACN-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2C2(c3cc(C4=CC=C(N(c5ccc6c7c(sc6c5)CCC=C7)c5ccc6c(c5)sc5ccccc56)CC4)ccc3C3C=CC=CC32)c2ccccc21
InChIInChI=1S/C58H45NS2/c1-57(2)48-17-7-9-19-50(48)58(51-20-10-8-18-49(51)57)47-16-6-3-13-41(47)42-30-25-37(33-52(42)58)36-23-26-38(27-24-36)59(39-28-31-45-43-14-4-11-21-53(43)60-55(45)34-39)40-29-32-46-44-15-5-12-22-54(44)61-56(46)35-40/h3-11,13-21,23,25-26,28-35,41,47H,12,22,24,27H2,1-2H3
InChIKeyLMNJYVGHUIAXRV-UHFFFAOYSA-N
MW820.14 g/mol
LogP15.94
Rot. Bonds4

About N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine

N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine (PubChem CID 163746763) has the molecular formula C58H45NS2 and a molecular weight of 820.14 g/mol. Its IUPAC name is N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine
PubChem CID163746763
Molecular FormulaC58H45NS2
Molecular Weight820.14 g/mol
Exact Mass819.30
IUPAC NameN-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2C2(c3cc(C4=CC=C(N(c5ccc6c7c(sc6c5)CCC=C7)c5ccc6c(c5)sc5ccccc56)CC4)ccc3C3C=CC=CC32)c2ccccc21
InChIInChI=1S/C58H45NS2/c1-57(2)48-17-7-9-19-50(48)58(51-20-10-8-18-49(51)57)47-16-6-3-13-41(47)42-30-25-37(33-52(42)58)36-23-26-38(27-24-36)59(39-28-31-45-43-14-4-11-21-53(43)60-55(45)34-39)40-29-32-46-44-15-5-12-22-54(44)61-56(46)35-40/h3-11,13-21,23,25-26,28-35,41,47H,12,22,24,27H2,1-2H3
InChIKeyLMNJYVGHUIAXRV-UHFFFAOYSA-N
XLogP15.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.14
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine
CID 170044099
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine
CID 146247460
N-(4-dibenzothiophen-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]fluoren-2-amine
CID 166820063
N-(4-dibenzothiophen-3-ylcyclohexa-1,3-dien-1-yl)-N-[2-[2-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 156827482
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
2-N-cyclohexa-1,3-dien-1-yl-4-N'-(2-cyclohexa-1,3-dien-1-ylphenyl)-2-N-(5,6-dihydronaphthalen-1-yl)-4-N'-phenylspiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2,4'-diamine
CID 139470459
1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
CID 131994187
N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
CID 163969255
N-(9',9'-dimethylspiro[7,8-dihydrofluorene-9,10'-anthracene]-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 142480985
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
2-dibenzothiophen-2-yl-N-[2-(9,9-dimethylfluoren-4-yl)cyclohexa-1,5-dien-1-yl]-N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)aniline
CID 170140542
N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
CID 146631037

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine?
The IUPAC name of N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine (CID 163746763) is N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine?
The canonical SMILES for N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine is CC1(C)c2ccccc2C2(c3cc(C4=CC=C(N(c5ccc6c7c(sc6c5)CCC=C7)c5ccc6c(c5)sc5ccccc56)CC4)ccc3C3C=CC=CC32)c2ccccc21.
What is the InChIKey of N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine?
The InChIKey is LMNJYVGHUIAXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NS2/c1-57(2)48-17-7-9-19-50(48)58(51-20-10-8-18-49(51)57)47-16-6-3-13-41(47)42-30-25-37(33-52(42)58)36-23-26-38(27-24-36)59(39-28-31-45-43-14-4-11-21-53(43)60-55(45)34-39)40-29-32-46-44-15-5-12-22-54(44)61-56(46)35-40/h3-11,13-21,23,25-26,28-35,41,47H,12,22,24,27H2,1-2H3.
What are the key properties of N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine?
N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine has a molecular weight of 820.14 g/mol, XLogP of 15.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydrodibenzothiophen-3-yl)-N-[4-(9',9'-dimethylspiro[4b,8a-dihydrofluorene-9,10'-anthracene]-2-yl)cyclohexa-1,3-dien-1-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 163746763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).