8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene

C48H34S — CID 118081206

IUPAC8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c1ccc1c2Sc2ccccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H34S/c1-47(2)41-27-28-42-46(49-44-24-14-13-23-40(44)48(42,33-16-5-3-6-17-33)34-18-7-4-8-19-34)45(41)38-26-25-32(30-43(38)47)39-29-31-15-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-30H,1-2H3
InChIKeyNIUWTAMNVVEQFC-UHFFFAOYSA-N
MW642.87 g/mol
LogP12.81
Rot. Bonds3

About 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene

8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene (PubChem CID 118081206) has the molecular formula C48H34S and a molecular weight of 642.87 g/mol. Its IUPAC name is 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene.

Molecular Properties

Compound Name8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene
PubChem CID118081206
Molecular FormulaC48H34S
Molecular Weight642.87 g/mol
Exact Mass642.24
IUPAC Name8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c1ccc1c2Sc2ccccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H34S/c1-47(2)41-27-28-42-46(49-44-24-14-13-23-40(44)48(42,33-16-5-3-6-17-33)34-18-7-4-8-19-34)45(41)38-26-25-32(30-43(38)47)39-29-31-15-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-30H,1-2H3
InChIKeyNIUWTAMNVVEQFC-UHFFFAOYSA-N
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8,8-dimethyl-10-(10-phenylanthracen-9-yl)indeno[1,2-a]thianthrene
CID 118081185
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-phenanthren-9-yl-5,7,7-triphenylbenzo[c]fluorene
CID 59755306
10-(9,9-dimethylfluoren-2-yl)-2-phenanthren-9-yl-9-phenylanthracene
CID 140863269
1-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-diphenylindeno[1,2-a]oxanthrene
CID 118081394
5-naphthalen-2-yl-9-phenanthren-9-yl-7,7-diphenylbenzo[c]fluorene
CID 59755304
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9,9,14,14-tetramethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 158811180
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine
CID 167232260
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene?
The IUPAC name of 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene (CID 118081206) is 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene.
What is the SMILES notation for 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene?
The canonical SMILES for 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene is CC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c1ccc1c2Sc2ccccc2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene?
The InChIKey is NIUWTAMNVVEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34S/c1-47(2)41-27-28-42-46(49-44-24-14-13-23-40(44)48(42,33-16-5-3-6-17-33)34-18-7-4-8-19-34)45(41)38-26-25-32(30-43(38)47)39-29-31-15-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-30H,1-2H3.
What are the key properties of 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene?
8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene has a molecular weight of 642.87 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene is sourced from PubChem (CID 118081206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).