CID 144729931

C53H42N2OS4 — CID 144729931

IUPAC—
SMILESC/C=C\C.SS.SS.c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)Cc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c3)cc1-2
InChIInChI=1S/C49H30N2O.C4H8.2H2S2/c1-5-17-42-34(11-1)35-12-2-6-18-43(35)50(42)46-21-9-15-33-39-27-30(23-24-32(39)29-40(33)46)31-25-26-48-41(28-31)38-16-10-22-47(49(38)52-48)51-44-19-7-3-13-36(44)37-14-4-8-20-45(37)51;1-3-4-2;2*1-2/h1-28H,29H2;3-4H,1-2H3;2*1-2H/b;4-3-;;
InChIKeyQOTPNEXDFNYTJY-MECAPONASA-N
MW851.20 g/mol
LogP16.12
Rot. Bonds3

About CID 144729931

CID 144729931 (PubChem CID 144729931) has the molecular formula C53H42N2OS4 and a molecular weight of 851.20 g/mol.

Molecular Properties

Compound NameCID 144729931
PubChem CID144729931
Molecular FormulaC53H42N2OS4
Molecular Weight851.20 g/mol
Exact Mass850.22
IUPAC Name—
SMILESC/C=C\C.SS.SS.c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)Cc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c3)cc1-2
InChIInChI=1S/C49H30N2O.C4H8.2H2S2/c1-5-17-42-34(11-1)35-12-2-6-18-43(35)50(42)46-21-9-15-33-39-27-30(23-24-32(39)29-40(33)46)31-25-26-48-41(28-31)38-16-10-22-47(49(38)52-48)51-44-19-7-3-13-36(44)37-14-4-8-20-45(37)51;1-3-4-2;2*1-2/h1-28H,29H2;3-4H,1-2H3;2*1-2H/b;4-3-;;
InChIKeyQOTPNEXDFNYTJY-MECAPONASA-N
XLogP16.12
TPSA23.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.20
LogP ≤ 516.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-carbazol-9-yldibenzofuran-2-yl)-9-dibenzofuran-4-ylcarbazole
CID 58058989
3-dibenzofuran-2-yl-9-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)carbazole
CID 146647920
9-(8-dibenzofuran-1-yldibenzofuran-4-yl)carbazole;2-dibenzofuran-1-yl-6-methyldibenzofuran;9H-fluorene
CID 162091058
9-(8-dibenzofuran-3-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 147201109
9-[8-[6-(8-carbazol-9-yldibenzofuran-2-yl)-9H-fluoren-3-yl]dibenzofuran-2-yl]carbazole
CID 143456606
9-(9-dibenzofuran-2-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 153223652
9-dibenzofuran-4-yl-3-spiro[fluorene-9,9'-xanthene]-3-ylcarbazole
CID 163426204
3-[6-(3,4-dihydrocarbazol-9-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 144585567
2-[9-(9H-fluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241625
9-[18-(18-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-8-yl]carbazole
CID 67952828
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole
CID 123500568
3-dibenzofuran-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazole
CID 146335728

Frequently Asked Questions

What is the IUPAC name of CID 144729931?
The IUPAC name of CID 144729931 (CID 144729931) is not available.
What is the SMILES notation for CID 144729931?
The canonical SMILES for CID 144729931 is C/C=C\C.SS.SS.c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)Cc1ccc(-c3ccc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c4c3)cc1-2.
What is the InChIKey of CID 144729931?
The InChIKey is QOTPNEXDFNYTJY-MECAPONASA-N. The full InChI is InChI=1S/C49H30N2O.C4H8.2H2S2/c1-5-17-42-34(11-1)35-12-2-6-18-43(35)50(42)46-21-9-15-33-39-27-30(23-24-32(39)29-40(33)46)31-25-26-48-41(28-31)38-16-10-22-47(49(38)52-48)51-44-19-7-3-13-36(44)37-14-4-8-20-45(37)51;1-3-4-2;2*1-2/h1-28H,29H2;3-4H,1-2H3;2*1-2H/b;4-3-;;.
What are the key properties of CID 144729931?
CID 144729931 has a molecular weight of 851.20 g/mol, XLogP of 16.12, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144729931 is sourced from PubChem (CID 144729931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).