8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine

C46H35N5O — CID 140955104

IUPAC8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine
SMILESCn1c(-c2cccc(Oc3cc4c(c5c3C(C)(C)c3ccccc3N5c3ccccc3)c3ccccc3n4-c3ccccn3)c2)nc2ccccc21
InChIInChI=1S/C46H35N5O/c1-46(2)34-21-8-11-24-37(34)50(31-17-5-4-6-18-31)44-42-33-20-7-10-23-36(33)51(41-26-13-14-27-47-41)39(42)29-40(43(44)46)52-32-19-15-16-30(28-32)45-48-35-22-9-12-25-38(35)49(45)3/h4-29H,1-3H3
InChIKeyOTPUWCUZLZKDRI-UHFFFAOYSA-N
MW673.82 g/mol
LogP11.63
Rot. Bonds5

About 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine

8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine (PubChem CID 140955104) has the molecular formula C46H35N5O and a molecular weight of 673.82 g/mol. Its IUPAC name is 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine.

Molecular Properties

Compound Name8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine
PubChem CID140955104
Molecular FormulaC46H35N5O
Molecular Weight673.82 g/mol
Exact Mass673.28
IUPAC Name8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine
SMILESCn1c(-c2cccc(Oc3cc4c(c5c3C(C)(C)c3ccccc3N5c3ccccc3)c3ccccc3n4-c3ccccn3)c2)nc2ccccc21
InChIInChI=1S/C46H35N5O/c1-46(2)34-21-8-11-24-37(34)50(31-17-5-4-6-18-31)44-42-33-20-7-10-23-36(33)51(41-26-13-14-27-47-41)39(42)29-40(43(44)46)52-32-19-15-16-30(28-32)45-48-35-22-9-12-25-38(35)49(45)3/h4-29H,1-3H3
InChIKeyOTPUWCUZLZKDRI-UHFFFAOYSA-N
XLogP11.63
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841
8,8-dimethyl-13-phenyl-5-pyridin-2-yl-3-(3-pyridin-2-ylphenoxy)indolo[2,3-c]acridine
CID 140954813
(13,13-dimethyl-5-phenyl-12-pyridin-2-ylindolo[2,3-a]acridin-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140954034
11-[3-(1-methylbenzimidazol-2-yl)phenoxy]-5,8,8-triphenyl-13-pyridin-2-yl-[1,4]benzazasilino[3,2-c]carbazole
CID 140955513
(13,13-dimethyl-5-phenyl-8-pyridin-2-ylindolo[3,2-a]acridin-6-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140952474
14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140953445
(14,14-dimethyl-10-phenyl-21-pyridin-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140951858
21,21-dimethyl-14-phenyl-10-pyridin-2-yl-7-(3-pyridin-2-ylphenoxy)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140953723
[3-(21,21-dimethyl-14-phenyl-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaen-3-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140955801
5,5-dimethyl-8-phenyl-13-[3-(3-pyridin-2-ylphenoxy)phenyl]-1,8-naphthyridino[3,2-c]carbazole
CID 140954421
8,8-dimethyl-14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616602
22,22-dimethyl-15-phenyl-3-pyridin-2-yl-24-thia-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),16,18,20-decaene
CID 118602624

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine?
The IUPAC name of 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine (CID 140955104) is 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine.
What is the SMILES notation for 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine?
The canonical SMILES for 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine is Cn1c(-c2cccc(Oc3cc4c(c5c3C(C)(C)c3ccccc3N5c3ccccc3)c3ccccc3n4-c3ccccn3)c2)nc2ccccc21.
What is the InChIKey of 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine?
The InChIKey is OTPUWCUZLZKDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5O/c1-46(2)34-21-8-11-24-37(34)50(31-17-5-4-6-18-31)44-42-33-20-7-10-23-36(33)51(41-26-13-14-27-47-41)39(42)29-40(43(44)46)52-32-19-15-16-30(28-32)45-48-35-22-9-12-25-38(35)49(45)3/h4-29H,1-3H3.
What are the key properties of 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine?
8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine has a molecular weight of 673.82 g/mol, XLogP of 11.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine is sourced from PubChem (CID 140955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).