13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

C40H29N3OS — CID 162487063

IUPAC13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
SMILESCC(C)(C)c1ccnc(-c2cccc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4ccc4sc5ccccc5c43)c2)c1
InChIInChI=1S/C40H29N3OS/c1-40(2,3)25-19-20-41-33(22-25)24-9-8-10-26(21-24)44-27-15-16-28-29-17-18-36-37(30-11-4-7-14-35(30)45-36)38(29)43-34-13-6-5-12-32(34)42-39(43)31(28)23-27/h4-23H,1-3H3
InChIKeyCHLDGSGCWFGKDL-UHFFFAOYSA-N
MW599.76 g/mol
LogP11.31
Rot. Bonds3

About 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene

13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (PubChem CID 162487063) has the molecular formula C40H29N3OS and a molecular weight of 599.76 g/mol. Its IUPAC name is 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
PubChem CID162487063
Molecular FormulaC40H29N3OS
Molecular Weight599.76 g/mol
Exact Mass599.20
IUPAC Name13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
SMILESCC(C)(C)c1ccnc(-c2cccc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4ccc4sc5ccccc5c43)c2)c1
InChIInChI=1S/C40H29N3OS/c1-40(2,3)25-19-20-41-33(22-25)24-9-8-10-26(21-24)44-27-15-16-28-29-17-18-36-37(30-11-4-7-14-35(30)45-36)38(29)43-34-13-6-5-12-32(34)42-39(43)31(28)23-27/h4-23H,1-3H3
InChIKeyCHLDGSGCWFGKDL-UHFFFAOYSA-N
XLogP11.31
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene with MolForge

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Related Compounds

4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 162146138
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176782568
4-[(12-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610262
4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611505
12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783055
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole
CID 176782107
4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611199
9-tert-butyl-4-[(11-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154611508
12-tert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610968

Frequently Asked Questions

What is the IUPAC name of 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The IUPAC name of 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene (CID 162487063) is 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is CC(C)(C)c1ccnc(-c2cccc(Oc3ccc4c(c3)c3nc5ccccc5n3c3c4ccc4sc5ccccc5c43)c2)c1.
What is the InChIKey of 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
The InChIKey is CHLDGSGCWFGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3OS/c1-40(2,3)25-19-20-41-33(22-25)24-9-8-10-26(21-24)44-27-15-16-28-29-17-18-36-37(30-11-4-7-14-35(30)45-36)38(29)43-34-13-6-5-12-32(34)42-39(43)31(28)23-27/h4-23H,1-3H3.
What are the key properties of 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene?
13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene has a molecular weight of 599.76 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 162487063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).