1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole

C68H47NS — CID 126620713

IUPAC1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole
SMILESCS1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21
InChIInChI=1S/C68H47NS/c1-70(2)67-41-50(44-14-4-3-5-15-44)32-35-60(67)61-36-34-53(42-68(61)70)69-43-65(48-30-28-47(29-31-48)63-40-52-17-7-9-19-55(52)57-21-11-13-23-59(57)63)64-38-49(33-37-66(64)69)45-24-26-46(27-25-45)62-39-51-16-6-8-18-54(51)56-20-10-12-22-58(56)62/h3-43H,1-2H3
InChIKeyQEZGIJLMAVXESZ-UHFFFAOYSA-N
MW910.20 g/mol
LogP19.04
Rot. Bonds6

About 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole

1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole (PubChem CID 126620713) has the molecular formula C68H47NS and a molecular weight of 910.20 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole.

Molecular Properties

Compound Name1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole
PubChem CID126620713
Molecular FormulaC68H47NS
Molecular Weight910.20 g/mol
Exact Mass909.34
IUPAC Name1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole
SMILESCS1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21
InChIInChI=1S/C68H47NS/c1-70(2)67-41-50(44-14-4-3-5-15-44)32-35-60(67)61-36-34-53(42-68(61)70)69-43-65(48-30-28-47(29-31-48)63-40-52-17-7-9-19-55(52)57-21-11-13-23-59(57)63)64-38-49(33-37-66(64)69)45-24-26-46(27-25-45)62-39-51-16-6-8-18-54(51)56-20-10-12-22-58(56)62/h3-43H,1-2H3
InChIKeyQEZGIJLMAVXESZ-UHFFFAOYSA-N
XLogP19.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.20
LogP ≤ 519.04
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

3,5-bis(4-phenanthren-9-ylphenyl)-1-(4-phenylphenyl)indole
CID 126620677
9-(5,5-dimethyl-7-phenanthren-9-yldibenzothiophen-3-yl)-3,6-di(phenanthren-9-yl)carbazole
CID 144938397
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
3,5-bis(4-naphthalen-1-ylphenyl)-1-(4-phenanthren-9-ylnaphthalen-1-yl)indole;1-(4-phenanthren-9-ylnaphthalen-1-yl)-3,5-bis(4-phenylphenyl)indole
CID 161483514
ethane;9-(4-phenanthren-9-ylphenyl)-3,6-bis(4-phenylphenyl)carbazole
CID 144989994
1-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,5-bis(4-naphthalen-1-ylphenyl)indole
CID 126620554
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-naphthalen-1-ylphenyl)indole;1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-bis(4-phenylphenyl)indole
CID 160639859
1-(3,5-diphenylphenyl)-3,5-bis[4-(4-phenylphenyl)phenyl]indole
CID 126620681
1-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-3,5-diphenylindole
CID 140898660
1-(5-methyldibenzothiophen-5-ium-3-yl)-3,5-bis(4-phenylphenyl)indole
CID 145261669
3,6-bis(4-phenanthren-9-yl-2-phenylphenyl)-9-(4-phenylphenyl)carbazole
CID 118971958
3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;9-phenyl-3-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159711358

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole?
The IUPAC name of 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole (CID 126620713) is 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole.
What is the SMILES notation for 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole?
The canonical SMILES for 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole is CS1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-n3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)ccc43)cc21.
What is the InChIKey of 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole?
The InChIKey is QEZGIJLMAVXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47NS/c1-70(2)67-41-50(44-14-4-3-5-15-44)32-35-60(67)61-36-34-53(42-68(61)70)69-43-65(48-30-28-47(29-31-48)63-40-52-17-7-9-19-55(52)57-21-11-13-23-59(57)63)64-38-49(33-37-66(64)69)45-24-26-46(27-25-45)62-39-51-16-6-8-18-54(51)56-20-10-12-22-58(56)62/h3-43H,1-2H3.
What are the key properties of 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole?
1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole has a molecular weight of 910.20 g/mol, XLogP of 19.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-7-phenyldibenzothiophen-3-yl)-3,5-bis(4-phenanthren-9-ylphenyl)indole is sourced from PubChem (CID 126620713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).