27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene

C46H33N5OS — CID 176782376

IUPAC27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
SMILESCc1cc(C)c(N2CN(c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C46H33N5OS/c1-27-22-28(2)43(29(3)23-27)50-26-49(37-18-7-8-19-38(37)50)30-12-10-13-31(24-30)52-39-25-34-41(42-32-14-4-9-20-40(32)53-44(39)42)33-15-11-21-47-45(33)51-36-17-6-5-16-35(36)48-46(34)51/h4-25H,26H2,1-3H3
InChIKeyFUPVCMKBAHMKDZ-UHFFFAOYSA-N
MW703.87 g/mol
LogP12.52
Rot. Bonds4

About 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene

27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene (PubChem CID 176782376) has the molecular formula C46H33N5OS and a molecular weight of 703.87 g/mol. Its IUPAC name is 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene.

Molecular Properties

Compound Name27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
PubChem CID176782376
Molecular FormulaC46H33N5OS
Molecular Weight703.87 g/mol
Exact Mass703.24
IUPAC Name27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
SMILESCc1cc(C)c(N2CN(c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C46H33N5OS/c1-27-22-28(2)43(29(3)23-27)50-26-49(37-18-7-8-19-38(37)50)30-12-10-13-31(24-30)52-39-25-34-41(42-32-14-4-9-20-40(32)53-44(39)42)33-15-11-21-47-45(33)51-36-17-6-5-16-35(36)48-46(34)51/h4-25H,26H2,1-3H3
InChIKeyFUPVCMKBAHMKDZ-UHFFFAOYSA-N
XLogP12.52
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene with MolForge

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Related Compounds

25-phenyl-27-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-3,10,12,25-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
CID 176783985
11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176784027
9-phenyl-3-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-1-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176782592
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
4-[[11-(2,4,6-trimethylphenyl)-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 154611467
4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-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 140593854
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
CID 176782135
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
3-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methyl-[1]benzothiolo[3,2-c]carbazole
CID 176642136
23-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-29-phenyl-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
CID 171460139
9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole
CID 176783475
6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 168857750

Frequently Asked Questions

What is the IUPAC name of 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The IUPAC name of 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene (CID 176782376) is 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene.
What is the SMILES notation for 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The canonical SMILES for 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene is Cc1cc(C)c(N2CN(c3cccc(Oc4cc5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)c3)c3ccccc32)c(C)c1.
What is the InChIKey of 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
The InChIKey is FUPVCMKBAHMKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5OS/c1-27-22-28(2)43(29(3)23-27)50-26-49(37-18-7-8-19-38(37)50)30-12-10-13-31(24-30)52-39-25-34-41(42-32-14-4-9-20-40(32)53-44(39)42)33-15-11-21-47-45(33)51-36-17-6-5-16-35(36)48-46(34)51/h4-25H,26H2,1-3H3.
What are the key properties of 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene?
27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene has a molecular weight of 703.87 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene is sourced from PubChem (CID 176782376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).