CID 145238290

C61H48N4S4 — CID 145238290

IUPAC—
SMILESCC.CC.SS.c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)c3c2)cc1
InChIInChI=1S/C57H34N4S2.2C2H6.H2S2/c1-4-15-35(16-5-1)38-27-28-45-49(32-38)61(48-30-29-44-42-23-10-12-25-50(42)63-54(44)52(45)48)41-33-46(53-47(34-41)43-24-11-13-26-51(43)62-53)39-21-14-22-40(31-39)57-59-55(36-17-6-2-7-18-36)58-56(60-57)37-19-8-3-9-20-37;3*1-2/h1-34H;2*1-2H3;1-2H
InChIKeyLQYSKPXLHTZUDH-UHFFFAOYSA-N
MW965.35 g/mol
LogP18.85
Rot. Bonds6

About CID 145238290

CID 145238290 (PubChem CID 145238290) has the molecular formula C61H48N4S4 and a molecular weight of 965.35 g/mol.

Molecular Properties

Compound NameCID 145238290
PubChem CID145238290
Molecular FormulaC61H48N4S4
Molecular Weight965.35 g/mol
Exact Mass964.28
IUPAC Name—
SMILESCC.CC.SS.c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)c3c2)cc1
InChIInChI=1S/C57H34N4S2.2C2H6.H2S2/c1-4-15-35(16-5-1)38-27-28-45-49(32-38)61(48-30-29-44-42-23-10-12-25-50(42)63-54(44)52(45)48)41-33-46(53-47(34-41)43-24-11-13-26-51(43)62-53)39-21-14-22-40(31-39)57-59-55(36-17-6-2-7-18-36)58-56(60-57)37-19-8-3-9-20-37;3*1-2/h1-34H;2*1-2H3;1-2H
InChIKeyLQYSKPXLHTZUDH-UHFFFAOYSA-N
XLogP18.85
TPSA43.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.35
LogP ≤ 518.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130265922
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-3-phenyl-[1]benzofuro[3,2-c]carbazole
CID 130265291
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
3-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 129225757
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]-2-phenylcarbazole
CID 147015427
9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 160903722
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 130265782
9-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 146179615
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
4-(9-phenylcarbazol-2-yl)-9-[4-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole;4-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 157394578
6-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 163623006
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429

Frequently Asked Questions

What is the IUPAC name of CID 145238290?
The IUPAC name of CID 145238290 (CID 145238290) is not available.
What is the SMILES notation for CID 145238290?
The canonical SMILES for CID 145238290 is CC.CC.SS.c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5sc6ccccc6c5c4)c3c2)cc1.
What is the InChIKey of CID 145238290?
The InChIKey is LQYSKPXLHTZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S2.2C2H6.H2S2/c1-4-15-35(16-5-1)38-27-28-45-49(32-38)61(48-30-29-44-42-23-10-12-25-50(42)63-54(44)52(45)48)41-33-46(53-47(34-41)43-24-11-13-26-51(43)62-53)39-21-14-22-40(31-39)57-59-55(36-17-6-2-7-18-36)58-56(60-57)37-19-8-3-9-20-37;3*1-2/h1-34H;2*1-2H3;1-2H.
What are the key properties of CID 145238290?
CID 145238290 has a molecular weight of 965.35 g/mol, XLogP of 18.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145238290 is sourced from PubChem (CID 145238290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).