CID 144541454

C77H78N2OS3 — CID 144541454

IUPAC—
SMILESC1=C=Cc2c(c3cc(-c4cccc5c6c(oc45)C=CCC6)ccc3n2-c2ccc(C3(c4ccc(-n5c6ccccc6c6cc(-c7cccc8c7CC7=C8CCC=C7)ccc65)cc4)CCCCC3)cc2)C=1.C=CC.CCC.CCC.CS.SS
InChIInChI=1S/C67H50N2O.2C3H8.C3H6.CH4S.H2S2/c1-10-38-67(39-11-1,46-28-32-48(33-29-46)68-61-23-7-4-16-54(61)59-41-44(26-36-63(59)68)51-19-12-21-53-50-15-3-2-14-43(50)40-58(51)53)47-30-34-49(35-31-47)69-62-24-8-5-17-55(62)60-42-45(27-37-64(60)69)52-20-13-22-57-56-18-6-9-25-65(56)70-66(52)57;3*1-3-2;2*1-2/h2,4,7,9,12-14,16-17,19-37,41-42H,1,3,6,10-11,15,18,38-40H2;2*3H2,1-2H3;3H,1H2,2H3;2H,1H3;1-2H
InChIKeyTZPAYGNGKLKBHC-UHFFFAOYSA-N
MW1143.68 g/mol
LogP22.80
Rot. Bonds6

About CID 144541454

CID 144541454 (PubChem CID 144541454) has the molecular formula C77H78N2OS3 and a molecular weight of 1143.68 g/mol.

Molecular Properties

Compound NameCID 144541454
PubChem CID144541454
Molecular FormulaC77H78N2OS3
Molecular Weight1143.68 g/mol
Exact Mass1142.53
IUPAC Name—
SMILESC1=C=Cc2c(c3cc(-c4cccc5c6c(oc45)C=CCC6)ccc3n2-c2ccc(C3(c4ccc(-n5c6ccccc6c6cc(-c7cccc8c7CC7=C8CCC=C7)ccc65)cc4)CCCCC3)cc2)C=1.C=CC.CCC.CCC.CS.SS
InChIInChI=1S/C67H50N2O.2C3H8.C3H6.CH4S.H2S2/c1-10-38-67(39-11-1,46-28-32-48(33-29-46)68-61-23-7-4-16-54(61)59-41-44(26-36-63(59)68)51-19-12-21-53-50-15-3-2-14-43(50)40-58(51)53)47-30-34-49(35-31-47)69-62-24-8-5-17-55(62)60-42-45(27-37-64(60)69)52-20-13-22-57-56-18-6-9-25-65(56)70-66(52)57;3*1-3-2;2*1-2/h2,4,7,9,12-14,16-17,19-37,41-42H,1,3,6,10-11,15,18,38-40H2;2*3H2,1-2H3;3H,1H2,2H3;2H,1H3;1-2H
InChIKeyTZPAYGNGKLKBHC-UHFFFAOYSA-N
XLogP22.80
TPSA23.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.68
LogP ≤ 522.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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3-[9-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9H-carbazole
CID 170138327
9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
CID 71097259
3-dibenzofuran-4-yl-9-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]phenyl]carbazole
CID 87171539
9-[4-[1-(4-carbazol-9-ylphenyl)cyclohexyl]phenyl]carbazole;ethane
CID 144612449
3-[8-(3-carbazol-9-ylphenyl)-6-(3,4-dihydrocarbazol-9-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 163750237
3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane
CID 144578540
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-[6-(5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]carbazole
CID 87156695
5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 71134727
6-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 87631578
9-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-3-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121591
4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 70671807

Frequently Asked Questions

What is the IUPAC name of CID 144541454?
The IUPAC name of CID 144541454 (CID 144541454) is not available.
What is the SMILES notation for CID 144541454?
The canonical SMILES for CID 144541454 is C1=C=Cc2c(c3cc(-c4cccc5c6c(oc45)C=CCC6)ccc3n2-c2ccc(C3(c4ccc(-n5c6ccccc6c6cc(-c7cccc8c7CC7=C8CCC=C7)ccc65)cc4)CCCCC3)cc2)C=1.C=CC.CCC.CCC.CS.SS.
What is the InChIKey of CID 144541454?
The InChIKey is TZPAYGNGKLKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50N2O.2C3H8.C3H6.CH4S.H2S2/c1-10-38-67(39-11-1,46-28-32-48(33-29-46)68-61-23-7-4-16-54(61)59-41-44(26-36-63(59)68)51-19-12-21-53-50-15-3-2-14-43(50)40-58(51)53)47-30-34-49(35-31-47)69-62-24-8-5-17-55(62)60-42-45(27-37-64(60)69)52-20-13-22-57-56-18-6-9-25-65(56)70-66(52)57;3*1-3-2;2*1-2/h2,4,7,9,12-14,16-17,19-37,41-42H,1,3,6,10-11,15,18,38-40H2;2*3H2,1-2H3;3H,1H2,2H3;2H,1H3;1-2H.
What are the key properties of CID 144541454?
CID 144541454 has a molecular weight of 1143.68 g/mol, XLogP of 22.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144541454 is sourced from PubChem (CID 144541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).