9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole

C50H43NS2 — CID 135159419

IUPAC9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole
SMILESC1=Cc2c(c3cccc(C4=CC5SC6=CCCC=C6C(C6c7ccccc7SC7CCC=C(c8ccccc8)C76)C5C=C4)c3n2-c2ccccc2)CC1
InChIInChI=1S/C50H43NS2/c1-3-15-32(16-4-1)35-22-14-28-45-48(35)49(40-21-9-12-27-44(40)52-45)47-39-20-8-11-26-43(39)53-46-31-33(29-30-41(46)47)36-23-13-24-38-37-19-7-10-25-42(37)51(50(36)38)34-17-5-2-6-18-34/h1-6,9-10,12-13,15-18,20-27,29-31,41,45-49H,7-8,11,14,19,28H2
InChIKeyAUTGVROQMFIALK-UHFFFAOYSA-N
MW722.04 g/mol
LogP13.25
Rot. Bonds4

About 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole

9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole (PubChem CID 135159419) has the molecular formula C50H43NS2 and a molecular weight of 722.04 g/mol. Its IUPAC name is 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole
PubChem CID135159419
Molecular FormulaC50H43NS2
Molecular Weight722.04 g/mol
Exact Mass721.28
IUPAC Name9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole
SMILESC1=Cc2c(c3cccc(C4=CC5SC6=CCCC=C6C(C6c7ccccc7SC7CCC=C(c8ccccc8)C76)C5C=C4)c3n2-c2ccccc2)CC1
InChIInChI=1S/C50H43NS2/c1-3-15-32(16-4-1)35-22-14-28-45-48(35)49(40-21-9-12-27-44(40)52-45)47-39-20-8-11-26-43(39)53-46-31-33(29-30-41(46)47)36-23-13-24-38-37-19-7-10-25-42(37)51(50(36)38)34-17-5-2-6-18-34/h1-6,9-10,12-13,15-18,20-27,29-31,41,45-49H,7-8,11,14,19,28H2
InChIKeyAUTGVROQMFIALK-UHFFFAOYSA-N
XLogP13.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.04
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole with MolForge

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Related Compounds

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CID 71135736
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CID 88912475
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,23-decaene
CID 135192250
11-phenyl-12-[4-(11-phenyl-7,8-dihydroindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 147175999
9-[4-(4a,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroquinazolin-2-yl]-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20-decaene
CID 130181278
5-phenyl-12-[3-(5-phenyl-8,9-dihydroindolo[3,2-c]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240198
9-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-5,6-dihydrocarbazol-2-amine
CID 166894516
6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 167148697
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-(9-phenyl-5,6-dihydrocarbazol-4-yl)indolo[3,2-c]carbazole
CID 146849821
2-[3-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenyl-1,6-dihydropyrimidin-1-ium-6-yl]phenyl]-6,10-diphenyl-5,6-dihydrophenanthridine
CID 163863909
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenyl-7,8-dihydroindolo[2,3-a]carbazole
CID 134240137
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole?
The IUPAC name of 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole (CID 135159419) is 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole is C1=Cc2c(c3cccc(C4=CC5SC6=CCCC=C6C(C6c7ccccc7SC7CCC=C(c8ccccc8)C76)C5C=C4)c3n2-c2ccccc2)CC1.
What is the InChIKey of 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole?
The InChIKey is AUTGVROQMFIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43NS2/c1-3-15-32(16-4-1)35-22-14-28-45-48(35)49(40-21-9-12-27-44(40)52-45)47-39-20-8-11-26-43(39)53-46-31-33(29-30-41(46)47)36-23-13-24-38-37-19-7-10-25-42(37)51(50(36)38)34-17-5-2-6-18-34/h1-6,9-10,12-13,15-18,20-27,29-31,41,45-49H,7-8,11,14,19,28H2.
What are the key properties of 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole?
9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole has a molecular weight of 722.04 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-[9-(1-phenyl-4,4a,9,9a-tetrahydro-3H-thioxanthen-9-yl)-6,7,9,9a-tetrahydro-4aH-thioxanthen-3-yl]-3,4-dihydrocarbazole is sourced from PubChem (CID 135159419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).