20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene

C56H34N2S — CID 130398241

IUPAC20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4ccc3c2c2cc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C56H34N2S/c1-3-17-39(18-4-1)57-51-28-26-36(35-15-13-16-37(30-35)46-32-38-14-7-8-21-41(38)42-22-9-10-23-43(42)46)31-49(51)55-52(57)29-27-45-48-33-47-44-24-11-12-25-50(44)58(40-19-5-2-6-20-40)53(47)34-54(48)59-56(45)55/h1-34H
InChIKeyQAWGXGOPPAFJHI-UHFFFAOYSA-N
MW766.97 g/mol
LogP15.89
Rot. Bonds4

About 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene

20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene (PubChem CID 130398241) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene.

Molecular Properties

Compound Name20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene
PubChem CID130398241
Molecular FormulaC56H34N2S
Molecular Weight766.97 g/mol
Exact Mass766.24
IUPAC Name20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4ccc3c2c2cc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C56H34N2S/c1-3-17-39(18-4-1)57-51-28-26-36(35-15-13-16-37(30-35)46-32-38-14-7-8-21-41(38)42-22-9-10-23-43(42)46)31-49(51)55-52(57)29-27-45-48-33-47-44-24-11-12-25-50(44)58(40-19-5-2-6-20-40)53(47)34-54(48)59-56(45)55/h1-34H
InChIKeyQAWGXGOPPAFJHI-UHFFFAOYSA-N
XLogP15.89
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene with MolForge

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Related Compounds

7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
CID 171588281
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 163486242
3-[3,5-di(phenanthren-9-yl)phenyl]-9-phenylcarbazole
CID 87167202
2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121343953
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
11-phenyl-24-(2-phenylquinazolin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 163868911
19-phenyl-15-[3-(4-phenylquinolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 129141877
5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811
7-(4-dibenzothiophen-4-ylphenyl)-5-(4-phenanthren-9-ylphenyl)indolo[2,3-b]carbazole
CID 126579960

Frequently Asked Questions

What is the IUPAC name of 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene?
The IUPAC name of 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene (CID 130398241) is 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene.
What is the SMILES notation for 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene?
The canonical SMILES for 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4ccc3c2c2cc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene?
The InChIKey is QAWGXGOPPAFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-3-17-39(18-4-1)57-51-28-26-36(35-15-13-16-37(30-35)46-32-38-14-7-8-21-41(38)42-22-9-10-23-43(42)46)31-49(51)55-52(57)29-27-45-48-33-47-44-24-11-12-25-50(44)58(40-19-5-2-6-20-40)53(47)34-54(48)59-56(45)55/h1-34H.
What are the key properties of 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene?
20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene has a molecular weight of 766.97 g/mol, XLogP of 15.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-phenanthren-9-ylphenyl)-11,24-diphenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene is sourced from PubChem (CID 130398241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).